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CHEMSTAR-ZINC00284493

 MMsINC code: MMs01074415
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(C)C
InChI:   InChI=1/C9H13NO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=7.10426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -3.11585  SlogP: 1.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130922  Sterimol/B1: 2.33443  Sterimol/B2: 3.44376  Sterimol/B3: 3.93618
  Sterimol/B4: 4.84318  Sterimol/L: 12.1645 
 
 Surface and Volume Properties
  Accessible surface: 392.231  Positive charged surface: 223.227  Negative charged surface: 169.004  Volume: 184.5
  Hydrophobic surface: 219.889  Hydrophilic surface: 172.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01074416
CHEMSTAR-ZINC00284493