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CHEMBRIDGE-ZINC01130429

 MMsINC code: MMs00666977
Type: Neutral
Formula: C16H13ClF3NOS
SMILES:   Clc1ccc(NC(=O)c2c3CCCCc3sc2)cc1C(F)(F)F
InChI:   InChI=1/C16H13ClF3NOS/c17-13-6-5-9(7-12(13)16(18,19)20)21-15(22)11-8-23-14-4-2-1-3-10(11)14/h5-8H,1-4H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.799 g/mol  logS: -5.88827  SlogP: 5.86284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346433  Sterimol/B1: 2.097  Sterimol/B2: 3.20306  Sterimol/B3: 4.0864
  Sterimol/B4: 6.11955  Sterimol/L: 16.1102 
 
 Surface and Volume Properties
  Accessible surface: 538.573  Positive charged surface: 239.111  Negative charged surface: 299.462  Volume: 289.5
  Hydrophobic surface: 416.905  Hydrophilic surface: 121.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.