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PUBCHEM-ZINC02513914

 MMsINC code: MMs02891424
Type: Neutral
Formula: C12H13NO2S
SMILES:   S1CCOC(C(=O)Nc2ccccc2)=C1C
InChI:   InChI=1/C12H13NO2S/c1-9-11(15-7-8-16-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -3.39283  SlogP: 2.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946997  Sterimol/B1: 2.43036  Sterimol/B2: 2.57128  Sterimol/B3: 4.16288
  Sterimol/B4: 5.85707  Sterimol/L: 14.2739 
 
 Surface and Volume Properties
  Accessible surface: 441.637  Positive charged surface: 267.107  Negative charged surface: 174.53  Volume: 219.125
  Hydrophobic surface: 353.923  Hydrophilic surface: 87.714
 
 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.