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PUBCHEM-ZINC01202490

 MMsINC code: MMs02787112
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ncccc1)cc(cc2)C
InChI:   InChI=1/C15H11ClN2OS/c1-9-5-6-10-11(8-9)20-14(13(10)16)15(19)18-12-4-2-3-7-17-12/h2-8H,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -5.26955  SlogP: 4.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00286185  Sterimol/B1: 2.31309  Sterimol/B2: 2.51754  Sterimol/B3: 2.88385
  Sterimol/B4: 6.0166  Sterimol/L: 17.2286 
 
 Surface and Volume Properties
  Accessible surface: 514.098  Positive charged surface: 258.885  Negative charged surface: 250.176  Volume: 264.625
  Hydrophobic surface: 464.188  Hydrophilic surface: 49.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.