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ASINEX-ZINC00198533

 MMsINC code: MMs00090765
Type: Neutral
Formula: C11H14N2O2S
SMILES:   s1cccc1C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C11H14N2O2S/c12-10(14)8-3-5-13(6-4-8)11(15)9-2-1-7-16-9/h1-2,7-8H,3-6H2,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -1.81911  SlogP: 1.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863244  Sterimol/B1: 2.51116  Sterimol/B2: 3.19709  Sterimol/B3: 3.92042
  Sterimol/B4: 4.93614  Sterimol/L: 13.1228 
 
 Surface and Volume Properties
  Accessible surface: 432.425  Positive charged surface: 259.292  Negative charged surface: 173.133  Volume: 217
  Hydrophobic surface: 297.469  Hydrophilic surface: 134.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.