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ANALYTICONDISCOVERY-ZINC04151697

MMsINC code: MMs00029466

Type: Neutral
Formula: C23H34N4O5S2
SMILES:   S(C)c1cc(NC(=O)N2CCC(NC(=O)CSC)CC2C(=O)NC(C(C)C)C(OC)=O)ccc1
InChI:   InChI=1/C23H34N4O5S2/c1-14(2)20(22(30)32-3)26-21(29)18-12-16(24-19(28)13-33-4)9-10-27(18)23(31)25-15-7-6-8-17(11-15)34-5/h6-8,11,14,16,18,20H,9-10,12-13H2,1-5H3,(H,24,28)(H,25,31)(H,26,29)/t16-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=155.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.68 g/mol  logS: -5.37192  SlogP: 2.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137848  Sterimol/B1: 2.27154  Sterimol/B2: 4.6121  Sterimol/B3: 7.34498
  Sterimol/B4: 10.7198  Sterimol/L: 20.5057 
 
 Surface and Volume Properties
  Accessible surface: 830.597  Positive charged surface: 538.657  Negative charged surface: 291.94  Volume: 473
  Hydrophobic surface: 608.549  Hydrophilic surface: 222.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.