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ENAMINE-ZINC03222996

 MMsINC code: MMs01314546
Type: Neutral
Formula: C11H14O2S
SMILES:   S(CC(=O)c1occc1)C1CCCC1
InChI:   InChI=1/C11H14O2S/c12-10(11-6-3-7-13-11)8-14-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -3.38916  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390805  Sterimol/B1: 2.95742  Sterimol/B2: 3.05198  Sterimol/B3: 3.51123
  Sterimol/B4: 4.0161  Sterimol/L: 14.7468 
 
 Surface and Volume Properties
  Accessible surface: 437.274  Positive charged surface: 266.989  Negative charged surface: 170.286  Volume: 207
  Hydrophobic surface: 367.135  Hydrophilic surface: 70.139
 
 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.