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NIH-ZINC00470917

 MMsINC code: MMs02521792
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C13H18N2O4S/c1-15(9-13(16)14-10-3-4-10)20(17,18)12-7-5-11(19-2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.07377  SlogP: 0.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473365  Sterimol/B1: 2.22477  Sterimol/B2: 2.58199  Sterimol/B3: 4.46428
  Sterimol/B4: 6.88947  Sterimol/L: 17.6384 
 
 Surface and Volume Properties
  Accessible surface: 539.285  Positive charged surface: 362.498  Negative charged surface: 176.787  Volume: 273.625
  Hydrophobic surface: 392.724  Hydrophilic surface: 146.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.