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NCID-ZINC01673778

 MMsINC code: MMs02309576
Type: Neutral
Formula: C11H10ClF3N2S
SMILES:   Clc1ccc(cc1NC=1SCCCN=1)C(F)(F)F
InChI:   InChI=1/C11H10ClF3N2S/c12-8-3-2-7(11(13,14)15)6-9(8)17-10-16-4-1-5-18-10/h2-3,6H,1,4-5H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.728 g/mol  logS: -4.87103  SlogP: 4.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809398  Sterimol/B1: 3.061  Sterimol/B2: 3.59391  Sterimol/B3: 4.64317
  Sterimol/B4: 5.47813  Sterimol/L: 12.2298 
 
 Surface and Volume Properties
  Accessible surface: 454.517  Positive charged surface: 213.614  Negative charged surface: 240.903  Volume: 230
  Hydrophobic surface: 300.502  Hydrophilic surface: 154.015
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.