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ASINEX-ZINC00850263

 MMsINC code: MMs00192106
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChI:   InChI=1/C18H17N3O3S2/c22-17(11-6-14-4-2-1-3-5-14)20-15-7-9-16(10-8-15)26(23,24)21-18-19-12-13-25-18/h1-5,7-10,12-13H,6,11H2,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=56.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -4.43147  SlogP: 3.51517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461279  Sterimol/B1: 3.6416  Sterimol/B2: 3.67466  Sterimol/B3: 4.19843
  Sterimol/B4: 5.93258  Sterimol/L: 19.5168 
 
 Surface and Volume Properties
  Accessible surface: 632.213  Positive charged surface: 349.661  Negative charged surface: 282.552  Volume: 339.625
  Hydrophobic surface: 474.476  Hydrophilic surface: 157.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.