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CHEMBLOCK-ZINC04474887

 MMsINC code: MMs00552881
Type: Neutral
Formula: C12H10N2O3S
SMILES:   S(=O)(=N[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChI:   InChI=1/C12H10N2O3S/c15-14(16)13-18(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

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Potential Energy
Epot(MMFF94)=21.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -4.24548  SlogP: 2.8694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148061  Sterimol/B1: 3.23592  Sterimol/B2: 3.63263  Sterimol/B3: 4.18818
  Sterimol/B4: 7.37559  Sterimol/L: 12.1494 
 
 Surface and Volume Properties
  Accessible surface: 445.274  Positive charged surface: 186.346  Negative charged surface: 258.928  Volume: 224.875
  Hydrophobic surface: 336.815  Hydrophilic surface: 108.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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.