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ENAMINE-ZINC05936911

 MMsINC code: MMs01646009
Type: Neutral
Formula: C9H12N2O5S2
SMILES:   S(CCO)c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H12N2O5S2/c1-10-18(15,16)7-2-3-9(17-5-4-12)8(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3

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Potential Energy
Epot(MMFF94)=48.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.336 g/mol  logS: -2.83195  SlogP: 0.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674268  Sterimol/B1: 2.40523  Sterimol/B2: 3.99589  Sterimol/B3: 4.78853
  Sterimol/B4: 5.52265  Sterimol/L: 14.3763 
 
 Surface and Volume Properties
  Accessible surface: 472.999  Positive charged surface: 265.07  Negative charged surface: 207.929  Volume: 227.875
  Hydrophobic surface: 233.828  Hydrophilic surface: 239.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.