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OTAVA-ZINC05234915

 MMsINC code: MMs02589761
Type: Ionized
Formula: C11H16NO2S-
SMILES:   S(=O)([O-])(=[NH])c1cc(cc(c1)C)C(C)(C)C
InChI:   InChI=1/C11H16NO2S/c1-8-5-9(11(2,3)4)7-10(6-8)15(12,13)14/h5-7H,1-4H3,(H-,12,13,14)/q-1

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Potential Energy
Epot(MMFF94)=43.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -4.12938  SlogP: 2.26412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15401  Sterimol/B1: 2.15204  Sterimol/B2: 3.63555  Sterimol/B3: 3.66958
  Sterimol/B4: 7.92384  Sterimol/L: 11.2624 
 
 Surface and Volume Properties
  Accessible surface: 439.621  Positive charged surface: 237.939  Negative charged surface: 201.682  Volume: 220.125
  Hydrophobic surface: 288.8  Hydrophilic surface: 150.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02589760
OTAVA-ZINC05234915