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ENAMINE-ZINC03286153

 MMsINC code: MMs01350632
Type: Neutral
Formula: C18H15N3O3S2
SMILES:   s1c(nnc1SCc1ccc(cc1)C(OC)=O)NC(=O)c1ccccc1
InChI:   InChI=1/C18H15N3O3S2/c1-24-16(23)14-9-7-12(8-10-14)11-25-18-21-20-17(26-18)19-15(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -7.06585  SlogP: 4.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187885  Sterimol/B1: 2.75764  Sterimol/B2: 3.80249  Sterimol/B3: 4.12468
  Sterimol/B4: 4.54463  Sterimol/L: 23.7381 
 
 Surface and Volume Properties
  Accessible surface: 655.365  Positive charged surface: 349.95  Negative charged surface: 305.415  Volume: 340.125
  Hydrophobic surface: 481.93  Hydrophilic surface: 173.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.