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PUBCHEM-ZINC02622672

 MMsINC code: MMs02907762
Type: Neutral
Formula: C15H10ClF2N3OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3c(F)cccc3F)nc2cc1
InChI:   InChI=1/C15H10ClF2N3OS/c16-8-4-5-11-12(6-8)20-15(19-11)23-7-13(22)21-14-9(17)2-1-3-10(14)18/h1-6H,7H2,(H,19,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.78 g/mol  logS: -6.7484  SlogP: 4.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361027  Sterimol/B1: 3.69077  Sterimol/B2: 3.8437  Sterimol/B3: 4.03826
  Sterimol/B4: 4.18628  Sterimol/L: 19.7565 
 
 Surface and Volume Properties
  Accessible surface: 569.134  Positive charged surface: 254.778  Negative charged surface: 314.356  Volume: 286.5
  Hydrophobic surface: 435.817  Hydrophilic surface: 133.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.