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ASINEX-ZINC00053972

MMsINC code: MMs00065975

Type: Neutral
Formula: C10H11NO2S
SMILES:   S1CC(Oc2ccc(cc2)C(=O)N)C1
InChI:   InChI=1/C10H11NO2S/c11-10(12)7-1-3-8(4-2-7)13-9-5-14-6-9/h1-4,9H,5-6H2,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.269 g/mol  logS: -2.8281  SlogP: 1.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469416  Sterimol/B1: 2.53127  Sterimol/B2: 2.64754  Sterimol/B3: 3.57543
  Sterimol/B4: 5.22194  Sterimol/L: 13.5659 
 
 Surface and Volume Properties
  Accessible surface: 404.031  Positive charged surface: 154.982  Negative charged surface: 163.33  Volume: 189.625
  Hydrophobic surface: 216.682  Hydrophilic surface: 187.349
 
 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.