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ANALYTICONDISCOVERY-ZINC03838519

 MMsINC code: MMs00025962
Type: Neutral
Formula: C19H34N4O5S
SMILES:   S(CC(=O)NC1CC(N(CC1)C(=O)C(NC)C)C(=O)NC(C(C)C)C(OC)=O)C
InChI:   InChI=1/C19H34N4O5S/c1-11(2)16(19(27)28-5)22-17(25)14-9-13(21-15(24)10-29-6)7-8-23(14)18(26)12(3)20-4/h11-14,16,20H,7-10H2,1-6H3,(H,21,24)(H,22,25)/t12-,13-,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.57 g/mol  logS: -2.77959  SlogP: -0.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197521  Sterimol/B1: 2.13457  Sterimol/B2: 3.69681  Sterimol/B3: 7.1494
  Sterimol/B4: 9.63422  Sterimol/L: 18.1117 
 
 Surface and Volume Properties
  Accessible surface: 730.592  Positive charged surface: 536.756  Negative charged surface: 193.836  Volume: 411.875
  Hydrophobic surface: 521.948  Hydrophilic surface: 208.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.