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ASINEX-ZINC01350638

 MMsINC code: MMs00242812
Type: Neutral
Formula: C22H18ClFN2OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1n(c2c(scc2)c1)Cc1ccc(F)cc1
InChI:   InChI=1/C22H18ClFN2OS/c23-17-5-1-15(2-6-17)9-11-25-22(27)20-13-21-19(10-12-28-21)26(20)14-16-3-7-18(24)8-4-16/h1-8,10,12-13H,9,11,14H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=58.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.916 g/mol  logS: -6.11693  SlogP: 5.78247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535714  Sterimol/B1: 2.98801  Sterimol/B2: 4.36583  Sterimol/B3: 5.11399
  Sterimol/B4: 7.13377  Sterimol/L: 18.6182 
 
 Surface and Volume Properties
  Accessible surface: 668.005  Positive charged surface: 305.902  Negative charged surface: 362.102  Volume: 374.125
  Hydrophobic surface: 624.499  Hydrophilic surface: 43.506
 
 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.