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ASINEX-ZINC00267482

 MMsINC code: MMs00103533
Type: Neutral
Formula: C11H13N3O3S2
SMILES:   S1CCN=C1NS(=O)(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C11H13N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-5H,6-7H2,1H3,(H,12,14)(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.12391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.375 g/mol  logS: -3.31096  SlogP: 1.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679644  Sterimol/B1: 3.05463  Sterimol/B2: 3.52478  Sterimol/B3: 4.04328
  Sterimol/B4: 6.45104  Sterimol/L: 14.894 
 
 Surface and Volume Properties
  Accessible surface: 491.138  Positive charged surface: 281.694  Negative charged surface: 209.444  Volume: 249.875
  Hydrophobic surface: 297.416  Hydrophilic surface: 193.722
 
 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.