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PUBCHEM-ZINC03681366

 MMsINC code: MMs03041064
Type: Neutral
Formula: C13H13NO3S2
SMILES:   [S+](=O)(N=S(=O)([O-])c1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C13H13NO3S2/c1-18(15,12-8-4-2-5-9-12)14-19(16,17)13-10-6-3-7-11-13/h2-11H,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=40.9461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.383 g/mol  logS: -3.59594  SlogP: 2.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757963  Sterimol/B1: 2.27593  Sterimol/B2: 2.58446  Sterimol/B3: 4.52528
  Sterimol/B4: 6.94033  Sterimol/L: 14.5279 
 
 Surface and Volume Properties
  Accessible surface: 484.729  Positive charged surface: 216.274  Negative charged surface: 268.454  Volume: 254.375
  Hydrophobic surface: 406.176  Hydrophilic surface: 78.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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.