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KEYORGANICS-ZINC01400442

 MMsINC code: MMs02106114
Type: Neutral
Formula: C17H12Cl2F3N5OS
SMILES:   Clc1cc(cnc1Sc1ncc(n1C)NC(=O)Nc1ccc(Cl)cc1)C(F)(F)F
InChI:   InChI=1/C17H12Cl2F3N5OS/c1-27-13(26-15(28)25-11-4-2-10(18)3-5-11)8-24-16(27)29-14-12(19)6-9(7-23-14)17(20,21)22/h2-8H,1H3,(H2,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.283 g/mol  logS: -7.08679  SlogP: 6.6066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122567  Sterimol/B1: 1.969  Sterimol/B2: 2.60556  Sterimol/B3: 3.23094
  Sterimol/B4: 9.17209  Sterimol/L: 19.5211 
 
 Surface and Volume Properties
  Accessible surface: 662.185  Positive charged surface: 304.32  Negative charged surface: 357.865  Volume: 356
  Hydrophobic surface: 483.546  Hydrophilic surface: 178.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.