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NANOSIN-ZINC00245262

 MMsINC code: MMs02191381
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)CC
InChI:   InChI=1/C9H13NO3S/c1-3-14(11,12)10-8-4-6-9(13-2)7-5-8/h4-7,10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.60045  SlogP: 1.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136655  Sterimol/B1: 2.41188  Sterimol/B2: 2.92837  Sterimol/B3: 4.49616
  Sterimol/B4: 4.71467  Sterimol/L: 13.3029 
 
 Surface and Volume Properties
  Accessible surface: 412.284  Positive charged surface: 264.451  Negative charged surface: 147.833  Volume: 191.125
  Hydrophobic surface: 293.542  Hydrophilic surface: 118.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.