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ENAMINE-ZINC06053308

 MMsINC code: MMs01652166
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(=O)(=O)(NCCC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H12N2O4S/c1-2-6-10-16(14,15)9-5-3-4-8(7-9)11(12)13/h3-5,7,10H,2,6H2,1H3

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Potential Energy
Epot(MMFF94)=17.1802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -2.54207  SlogP: 1.2831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129487  Sterimol/B1: 2.68436  Sterimol/B2: 3.43667  Sterimol/B3: 4.89105
  Sterimol/B4: 6.28163  Sterimol/L: 12.136 
 
 Surface and Volume Properties
  Accessible surface: 431.344  Positive charged surface: 209.432  Negative charged surface: 221.913  Volume: 206.625
  Hydrophobic surface: 242.998  Hydrophilic surface: 188.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.