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ASINEX-ZINC02305847

 MMsINC code: MMs00268398
Type: Neutral
Formula: C11H13NO3S2
SMILES:   s1cccc1\C=C\C(=O)NC1CCS(=O)(=O)C1
InChI:   InChI=1/C11H13NO3S2/c13-11(4-3-10-2-1-6-16-10)12-9-5-7-17(14,15)8-9/h1-4,6,9H,5,7-8H2,(H,12,13)/b4-3+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.361 g/mol  logS: -2.30528  SlogP: 1.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392605  Sterimol/B1: 3.1089  Sterimol/B2: 3.63918  Sterimol/B3: 3.67709
  Sterimol/B4: 3.78354  Sterimol/L: 15.696 
 
 Surface and Volume Properties
  Accessible surface: 475.837  Positive charged surface: 224.26  Negative charged surface: 251.577  Volume: 231.25
  Hydrophobic surface: 353.837  Hydrophilic surface: 122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.