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ENAMINE-ZINC03351096

 MMsINC code: MMs01389640
Type: Neutral
Formula: C11H14N2O6S
SMILES:   S(CCC(NC(=O)c1oc([N+](=O)[O-])cc1)C(OC)=O)C
InChI:   InChI=1/C11H14N2O6S/c1-18-11(15)7(5-6-20-2)12-10(14)8-3-4-9(19-8)13(16)17/h3-4,7H,5-6H2,1-2H3,(H,12,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=61.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.307 g/mol  logS: -3.98589  SlogP: 1.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109242  Sterimol/B1: 2.20675  Sterimol/B2: 3.80847  Sterimol/B3: 4.23438
  Sterimol/B4: 10.6904  Sterimol/L: 13.9643 
 
 Surface and Volume Properties
  Accessible surface: 546.051  Positive charged surface: 298.108  Negative charged surface: 247.943  Volume: 254.875
  Hydrophobic surface: 328.009  Hydrophilic surface: 218.042
 
 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.