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NANOSIN-ZINC02027090

 MMsINC code: MMs02201750
Type: Neutral
Formula: C14H14O3S
SMILES:   S(Oc1cc(ccc1)C)(=O)(=O)c1ccccc1C
InChI:   InChI=1/C14H14O3S/c1-11-6-5-8-13(10-11)17-18(15,16)14-9-4-3-7-12(14)2/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -4.1166  SlogP: 3.07114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150956  Sterimol/B1: 2.3955  Sterimol/B2: 2.51969  Sterimol/B3: 4.53428
  Sterimol/B4: 6.8996  Sterimol/L: 11.6354 
 
 Surface and Volume Properties
  Accessible surface: 449.048  Positive charged surface: 238.343  Negative charged surface: 210.704  Volume: 242.25
  Hydrophobic surface: 390.298  Hydrophilic surface: 58.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.