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CHEMBRIDGE-ZINC00475907

 MMsINC code: MMs00629160
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ncc(cc1)C)cc(cc2)C
InChI:   InChI=1/C16H13ClN2OS/c1-9-3-5-11-12(7-9)21-15(14(11)17)16(20)19-13-6-4-10(2)8-18-13/h3-8H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -5.43002  SlogP: 4.81884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00424886  Sterimol/B1: 2.34194  Sterimol/B2: 2.57144  Sterimol/B3: 3.03997
  Sterimol/B4: 5.93012  Sterimol/L: 18.2005 
 
 Surface and Volume Properties
  Accessible surface: 543.554  Positive charged surface: 281.224  Negative charged surface: 257.293  Volume: 283.75
  Hydrophobic surface: 493.644  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.