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ASINEX-ZINC00183079

 MMsINC code: MMs00086918
Type: Neutral
Formula: C11H10N2O4S
SMILES:   S1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2)C1=O
InChI:   InChI=1/C11H10N2O4S/c14-10(12-9-4-5-18-11(9)15)7-2-1-3-8(6-7)13(16)17/h1-3,6,9H,4-5H2,(H,12,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=61.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.277 g/mol  logS: -4.05104  SlogP: 1.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404464  Sterimol/B1: 2.54834  Sterimol/B2: 3.4257  Sterimol/B3: 3.54211
  Sterimol/B4: 6.02154  Sterimol/L: 14.8107 
 
 Surface and Volume Properties
  Accessible surface: 454.58  Positive charged surface: 201.546  Negative charged surface: 253.034  Volume: 219.75
  Hydrophobic surface: 247.393  Hydrophilic surface: 207.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.