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CHEMSTAR-ZINC00236147

 MMsINC code: MMs01073904
Type: Neutral
Formula: C12H14N2O5S2
SMILES:   S(=O)(=O)(NC)c1c2c(cc(S(=O)(=O)NC)cc2O)ccc1
InChI:   InChI=1/C12H14N2O5S2/c1-13-20(16,17)9-6-8-4-3-5-11(21(18,19)14-2)12(8)10(15)7-9/h3-7,13-15H,1-2H3

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Potential Energy
Epot(MMFF94)=21.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.385 g/mol  logS: -2.57677  SlogP: 0.3616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111645  Sterimol/B1: 2.59831  Sterimol/B2: 3.15825  Sterimol/B3: 5.33073
  Sterimol/B4: 6.61042  Sterimol/L: 13.3148 
 
 Surface and Volume Properties
  Accessible surface: 490.102  Positive charged surface: 294.571  Negative charged surface: 188.782  Volume: 262.5
  Hydrophobic surface: 305.835  Hydrophilic surface: 184.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.