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ENAMINE-ZINC03303584

 MMsINC code: MMs01359859
Type: Neutral
Formula: C17H12ClF3N2OS
SMILES:   Clc1cc(cnc1SCC(=O)c1c2c([nH]c1C)cccc2)C(F)(F)F
InChI:   InChI=1/C17H12ClF3N2OS/c1-9-15(11-4-2-3-5-13(11)23-9)14(24)8-25-16-12(18)6-10(7-22-16)17(19,20)21/h2-7,23H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.809 g/mol  logS: -5.95278  SlogP: 5.83002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920847  Sterimol/B1: 2.21312  Sterimol/B2: 4.01051  Sterimol/B3: 5.50702
  Sterimol/B4: 8.28573  Sterimol/L: 16.5877 
 
 Surface and Volume Properties
  Accessible surface: 595.525  Positive charged surface: 248.523  Negative charged surface: 342.182  Volume: 313.125
  Hydrophobic surface: 398.312  Hydrophilic surface: 197.213
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.