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NCID-ZINC05159791

 MMsINC code: MMs02445060
Type: Neutral
Formula: C10H10N2O2S
SMILES:   S1C(=NCC1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10N2O2S/c1-7-6-11-10(15-7)8-2-4-9(5-3-8)12(13)14/h2-5,7H,6H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.268 g/mol  logS: -4.09868  SlogP: 2.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306144  Sterimol/B1: 2.42916  Sterimol/B2: 2.9644  Sterimol/B3: 3.59276
  Sterimol/B4: 4.37467  Sterimol/L: 14.0674 
 
 Surface and Volume Properties
  Accessible surface: 417.748  Positive charged surface: 211.521  Negative charged surface: 206.227  Volume: 196.25
  Hydrophobic surface: 263.011  Hydrophilic surface: 154.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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.