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PUBCHEM-ZINC00961726

 MMsINC code: MMs02744920
Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1cc(nc1CN(C(=O)Nc1ccc(SC)cc1)C1CC1)C(OC)=O
InChI:   InChI=1/C17H19N3O3S2/c1-23-16(21)14-10-25-15(19-14)9-20(12-5-6-12)17(22)18-11-3-7-13(24-2)8-4-11/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -3.89998  SlogP: 4.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904815  Sterimol/B1: 2.04989  Sterimol/B2: 3.78351  Sterimol/B3: 3.94508
  Sterimol/B4: 12.0463  Sterimol/L: 15.554 
 
 Surface and Volume Properties
  Accessible surface: 643.069  Positive charged surface: 387.26  Negative charged surface: 255.809  Volume: 341
  Hydrophobic surface: 482.449  Hydrophilic surface: 160.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.