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PUBCHEM-ZINC05924384

 MMsINC code: MMs03445620
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)CC)C
InChI:   InChI=1/C9H13NO2S/c1-3-8-5-4-6-9(7-8)10-13(2,11)12/h4-7,10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -2.212  SlogP: 1.62047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125828  Sterimol/B1: 2.46014  Sterimol/B2: 2.64118  Sterimol/B3: 3.65261
  Sterimol/B4: 5.48849  Sterimol/L: 12.0808 
 
 Surface and Volume Properties
  Accessible surface: 396.591  Positive charged surface: 227.217  Negative charged surface: 169.374  Volume: 185.25
  Hydrophobic surface: 283.826  Hydrophilic surface: 112.765
 
 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.