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ASINEX-ZINC01363580

 MMsINC code: MMs00247639
Type: Neutral
Formula: C19H17Cl2N3O3S
SMILES:   Clc1ccccc1S(=O)(=O)N1CC(CCC1)c1onc(n1)-c1ccc(Cl)cc1
InChI:   InChI=1/C19H17Cl2N3O3S/c20-15-9-7-13(8-10-15)18-22-19(27-23-18)14-4-3-11-24(12-14)28(25,26)17-6-2-1-5-16(17)21/h1-2,5-10,14H,3-4,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.335 g/mol  logS: -6.82218  SlogP: 4.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661091  Sterimol/B1: 2.55443  Sterimol/B2: 3.87951  Sterimol/B3: 3.98512
  Sterimol/B4: 8.67526  Sterimol/L: 19.4479 
 
 Surface and Volume Properties
  Accessible surface: 650.928  Positive charged surface: 297.574  Negative charged surface: 353.354  Volume: 361.75
  Hydrophobic surface: 553.81  Hydrophilic surface: 97.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.