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ASINEX-ZINC01370690

 MMsINC code: MMs00250156
Type: Neutral
Formula: C22H18ClFN6OS
SMILES:   Clc1ccc(NC(=O)N2CCN(CC2)c2ncnc3c2snc3-c2ccc(F)cc2)cc1
InChI:   InChI=1/C22H18ClFN6OS/c23-15-3-7-17(8-4-15)27-22(31)30-11-9-29(10-12-30)21-20-19(25-13-26-21)18(28-32-20)14-1-5-16(24)6-2-14/h1-8,13H,9-12H2,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.944 g/mol  logS: -6.34829  SlogP: 4.8999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501058  Sterimol/B1: 2.9085  Sterimol/B2: 3.45736  Sterimol/B3: 4.84375
  Sterimol/B4: 6.20035  Sterimol/L: 23.1217 
 
 Surface and Volume Properties
  Accessible surface: 704.97  Positive charged surface: 430.056  Negative charged surface: 274.914  Volume: 400.75
  Hydrophobic surface: 586.164  Hydrophilic surface: 118.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.