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NCID-ZINC04974646

 MMsINC code: MMs02422676
Type: Neutral
Formula: C14H19NO2S
SMILES:   S(=O)(=O)(NC1C2CCC(C1)CC2)c1ccccc1
InChI:   InChI=1/C14H19NO2S/c16-18(17,13-4-2-1-3-5-13)15-14-10-11-6-8-12(14)9-7-11/h1-5,11-12,14-15H,6-10H2/t11-,12+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.377 g/mol  logS: -3.30895  SlogP: 2.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207299  Sterimol/B1: 2.76226  Sterimol/B2: 3.5334  Sterimol/B3: 4.54815
  Sterimol/B4: 6.25155  Sterimol/L: 12.0287 
 
 Surface and Volume Properties
  Accessible surface: 459.059  Positive charged surface: 283.07  Negative charged surface: 175.99  Volume: 248
  Hydrophobic surface: 386.406  Hydrophilic surface: 72.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.