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ANALYTICONDISCOVERY-ZINC04222245

MMsINC code: MMs00030674

Type: Neutral
Formula: C24H30N4O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C(NC)CC(C)C)C3)C2=O)cc1
InChI:   InChI=1/C24H30N4O3S/c1-14(2)11-19(25-3)22(29)26-16-8-9-28-20(13-16)23(30)27-18-7-6-15(12-17(18)24(28)31)21-5-4-10-32-21/h4-7,10,12,14,16,19-20,25H,8-9,11,13H2,1-3H3,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.595 g/mol  logS: -5.87619  SlogP: 3.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518193  Sterimol/B1: 2.26112  Sterimol/B2: 3.80419  Sterimol/B3: 4.22674
  Sterimol/B4: 7.37949  Sterimol/L: 21.8063 
 
 Surface and Volume Properties
  Accessible surface: 743.874  Positive charged surface: 467.772  Negative charged surface: 276.102  Volume: 431
  Hydrophobic surface: 569.654  Hydrophilic surface: 174.22
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.