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PUBCHEM-ZINC02125265

 MMsINC code: MMs02873936
Type: Neutral
Formula: C18H17NO3S
SMILES:   S(=O)(=O)(C(c1c(noc1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H17NO3S/c1-13-17(14(2)22-19-13)18(15-9-5-3-6-10-15)23(20,21)16-11-7-4-8-12-16/h3-12,18H,1-2H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.3345  SlogP: 3.95024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241847  Sterimol/B1: 2.54812  Sterimol/B2: 3.03911  Sterimol/B3: 6.45932
  Sterimol/B4: 6.50871  Sterimol/L: 14.514 
 
 Surface and Volume Properties
  Accessible surface: 511.921  Positive charged surface: 246.212  Negative charged surface: 265.709  Volume: 297.625
  Hydrophobic surface: 450.205  Hydrophilic surface: 61.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.