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KEYORGANICS-ZINC01388189

 MMsINC code: MMs02097676
Type: Neutral
Formula: C19H14ClF3N4O2S
SMILES:   Clc1cc(cnc1-n1cccc1C(=O)NC(=S)Nc1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C19H14ClF3N4O2S/c1-29-13-6-4-12(5-7-13)25-18(30)26-17(28)15-3-2-8-27(15)16-14(20)9-11(10-24-16)19(21,22)23/h2-10H,1H3,(H2,25,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.86 g/mol  logS: -6.02671  SlogP: 4.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292635  Sterimol/B1: 2.89848  Sterimol/B2: 4.06993  Sterimol/B3: 4.73663
  Sterimol/B4: 7.59661  Sterimol/L: 18.3998 
 
 Surface and Volume Properties
  Accessible surface: 663.134  Positive charged surface: 313.931  Negative charged surface: 349.203  Volume: 363.375
  Hydrophobic surface: 424.381  Hydrophilic surface: 238.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.