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PUBCHEM-ZINC06334726

 MMsINC code: MMs03675999
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1c(nnc1SCc1ccc(cc1)C(OC)=O)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O3S2/c1-12-3-7-14(8-4-12)16(23)20-18-21-22-19(27-18)26-11-13-5-9-15(10-6-13)17(24)25-2/h3-10H,11H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -7.53977  SlogP: 4.44412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163199  Sterimol/B1: 3.3308  Sterimol/B2: 3.94807  Sterimol/B3: 3.96207
  Sterimol/B4: 3.98976  Sterimol/L: 24.6445 
 
 Surface and Volume Properties
  Accessible surface: 689.186  Positive charged surface: 373.938  Negative charged surface: 315.248  Volume: 360.125
  Hydrophobic surface: 515.884  Hydrophilic surface: 173.302
 
 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.