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ASINEX-ZINC01363936

 MMsINC code: MMs00247803
Type: Neutral
Formula: C18H17ClN4O3S
SMILES:   Clc1ccccc1S(=O)(=O)N1CC(CCC1)c1onc(n1)-c1cccnc1
InChI:   InChI=1/C18H17ClN4O3S/c19-15-7-1-2-8-16(15)27(24,25)23-10-4-6-14(12-23)18-21-17(22-26-18)13-5-3-9-20-11-13/h1-3,5,7-9,11,14H,4,6,10,12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.878 g/mol  logS: -4.82975  SlogP: 3.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933905  Sterimol/B1: 2.40598  Sterimol/B2: 4.18345  Sterimol/B3: 4.30455
  Sterimol/B4: 8.34964  Sterimol/L: 16.1035 
 
 Surface and Volume Properties
  Accessible surface: 600.816  Positive charged surface: 344.849  Negative charged surface: 255.967  Volume: 342.125
  Hydrophobic surface: 485.091  Hydrophilic surface: 115.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.