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MAYBRIDGE-ZINC01023954

 MMsINC code: MMs02147918
Type: Neutral
Formula: C9H9NOS2
SMILES:   s1cccc1C(=O)\C=C/1\SCCN\1
InChI:   InChI=1/C9H9NOS2/c11-7(8-2-1-4-12-8)6-9-10-3-5-13-9/h1-2,4,6,10H,3,5H2/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.309 g/mol  logS: -3.03145  SlogP: 2.1086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131138  Sterimol/B1: 2.42076  Sterimol/B2: 2.44936  Sterimol/B3: 3.07161
  Sterimol/B4: 4.41258  Sterimol/L: 13.2206 
 
 Surface and Volume Properties
  Accessible surface: 395.793  Positive charged surface: 209.293  Negative charged surface: 186.5  Volume: 186.875
  Hydrophobic surface: 287.07  Hydrophilic surface: 108.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02147919
MAYBRIDGE-ZINC01023954