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CHEMBRIDGE-ZINC02881990

 MMsINC code: MMs00734353
Type: Neutral
Formula: C14H11ClF3N3OS
SMILES:   Clc1cnc(SCC)nc1C(=O)Nc1ccccc1C(F)(F)F
InChI:   InChI=1/C14H11ClF3N3OS/c1-2-23-13-19-7-9(15)11(21-13)12(22)20-10-6-4-3-5-8(10)14(16,17)18/h3-7H,2H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.775 g/mol  logS: -6.15184  SlogP: 4.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226434  Sterimol/B1: 2.50141  Sterimol/B2: 3.34403  Sterimol/B3: 3.49748
  Sterimol/B4: 7.60294  Sterimol/L: 16.9921 
 
 Surface and Volume Properties
  Accessible surface: 556.63  Positive charged surface: 260.576  Negative charged surface: 296.054  Volume: 287.25
  Hydrophobic surface: 354.376  Hydrophilic surface: 202.254
 
 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.