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CHEMBLOCK-ZINC00077920

 MMsINC code: MMs00494332
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])ccc1)C(O)=O
InChI:   InChI=1/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.9329  SlogP: 1.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587099  Sterimol/B1: 2.54825  Sterimol/B2: 3.28834  Sterimol/B3: 3.82513
  Sterimol/B4: 5.70948  Sterimol/L: 14.4152 
 
 Surface and Volume Properties
  Accessible surface: 432.688  Positive charged surface: 200.933  Negative charged surface: 231.755  Volume: 208.875
  Hydrophobic surface: 198.939  Hydrophilic surface: 233.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00494333
CHEMBLOCK-ZINC00077920