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NCID-ZINC01634221

 MMsINC code: MMs02278291
Type: Neutral
Formula: C13H13NOS
SMILES:   S(=O)(Nc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C13H13NOS/c1-11-7-9-12(10-8-11)14-16(15)13-5-3-2-4-6-13/h2-10,14H,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -3.67012  SlogP: 3.12972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309442  Sterimol/B1: 2.78084  Sterimol/B2: 3.13992  Sterimol/B3: 3.64343
  Sterimol/B4: 3.66002  Sterimol/L: 15.2926 
 
 Surface and Volume Properties
  Accessible surface: 462.525  Positive charged surface: 262  Negative charged surface: 200.524  Volume: 226.125
  Hydrophobic surface: 407.336  Hydrophilic surface: 55.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.