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ASINEX-ZINC01324277

 MMsINC code: MMs00234553
Type: Neutral
Formula: C21H16ClFN2OS
SMILES:   Clc1cc(NC(=O)c2n(c3c(scc3)c2)Cc2ccc(F)cc2)ccc1C
InChI:   InChI=1/C21H16ClFN2OS/c1-13-2-7-16(10-17(13)22)24-21(26)19-11-20-18(8-9-27-20)25(19)12-14-3-5-15(23)6-4-14/h2-11H,12H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=79.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.889 g/mol  logS: -6.27189  SlogP: 6.37072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424191  Sterimol/B1: 3.48395  Sterimol/B2: 3.51354  Sterimol/B3: 5.11795
  Sterimol/B4: 6.97235  Sterimol/L: 16.4008 
 
 Surface and Volume Properties
  Accessible surface: 628.291  Positive charged surface: 272.923  Negative charged surface: 355.368  Volume: 353.25
  Hydrophobic surface: 586.671  Hydrophilic surface: 41.62
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.