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OTAVA-ZINC05234542

 MMsINC code: MMs02589649
Type: Neutral
Formula: C13H15NO3S
SMILES:   S(=O)(=O)(NCCO)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C13H15NO3S/c1-10-2-3-12-9-13(5-4-11(12)8-10)18(16,17)14-6-7-15/h2-5,8-9,14-15H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -3.37212  SlogP: 1.41882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115734  Sterimol/B1: 3.33722  Sterimol/B2: 3.67429  Sterimol/B3: 4.68676
  Sterimol/B4: 5.25265  Sterimol/L: 14.625 
 
 Surface and Volume Properties
  Accessible surface: 483.622  Positive charged surface: 279.711  Negative charged surface: 193.29  Volume: 242
  Hydrophobic surface: 353.111  Hydrophilic surface: 130.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.