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NCID-ZINC05106506

 MMsINC code: MMs02442484
Type: Neutral
Formula: C11H12N2O4S-2
SMILES:   S([O-])(N(C)C)(\C=C(/[O-])\c1ccc([N+](=O)[O-])cc1)#[CH]
InChI:   InChI=1/C11H15N2O4S/c1-12(2)18(3,17)8-11(14)9-4-6-10(7-5-9)13(15)16/h4-8,14H,1-3H3/q-1/p-1/b11-8-/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=263.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -2.31487  SlogP: 1.75329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353782  Sterimol/B1: 2.25019  Sterimol/B2: 3.88452  Sterimol/B3: 4.41981
  Sterimol/B4: 4.64013  Sterimol/L: 14.8942 
 
 Surface and Volume Properties
  Accessible surface: 467.766  Positive charged surface: 245.303  Negative charged surface: 222.463  Volume: 236.25
  Hydrophobic surface: 306.977  Hydrophilic surface: 160.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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.