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ASINEX-ZINC02400659

 MMsINC code: MMs00270881
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1sccc1
InChI:   InChI=1/C19H14ClN3O2S/c20-13-5-3-11(4-6-13)18(25)23-19-21-10-14-15(22-19)8-12(9-16(14)24)17-2-1-7-26-17/h1-7,10,12H,8-9H2,(H,21,22,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -5.62798  SlogP: 4.35647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196004  Sterimol/B1: 2.79183  Sterimol/B2: 2.98907  Sterimol/B3: 4.25732
  Sterimol/B4: 7.15966  Sterimol/L: 19.8967 
 
 Surface and Volume Properties
  Accessible surface: 614.406  Positive charged surface: 306.261  Negative charged surface: 308.145  Volume: 329.625
  Hydrophobic surface: 500.658  Hydrophilic surface: 113.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.