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CHEMDIV-ZINC06751662

 MMsINC code: MMs01014719
Type: Neutral
Formula: C12H11NO2S
SMILES:   S1CCn2c3c(cc2C(OC)=O)cccc13
InChI:   InChI=1/C12H11NO2S/c1-15-12(14)9-7-8-3-2-4-10-11(8)13(9)5-6-16-10/h2-4,7H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -3.27368  SlogP: 2.8  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289057  Sterimol/B1: 2.75666  Sterimol/B2: 3.00345  Sterimol/B3: 4.14071
  Sterimol/B4: 5.4642  Sterimol/L: 12.8112 
 
 Surface and Volume Properties
  Accessible surface: 425.08  Positive charged surface: 267.158  Negative charged surface: 152.236  Volume: 211.125
  Hydrophobic surface: 338.126  Hydrophilic surface: 86.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.