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ENAMINE-ZINC04219000

 MMsINC code: MMs01536086
Type: Ionized
Formula: C10H11N2O6S-
SMILES:   S(CCC(NC(=O)c1oc([N+](=O)[O-])cc1)C(=O)[O-])C
InChI:   InChI=1/C10H12N2O6S/c1-19-5-4-6(10(14)15)11-9(13)7-2-3-8(18-7)12(16)17/h2-3,6H,4-5H2,1H3,(H,11,13)(H,14,15)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.272 g/mol  logS: -3.83401  SlogP: -0.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108966  Sterimol/B1: 2.0968  Sterimol/B2: 3.17533  Sterimol/B3: 4.2631
  Sterimol/B4: 8.18961  Sterimol/L: 14.0199 
 
 Surface and Volume Properties
  Accessible surface: 495.878  Positive charged surface: 212.121  Negative charged surface: 283.757  Volume: 232.5
  Hydrophobic surface: 229.642  Hydrophilic surface: 266.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01536085
ENAMINE-ZINC04219000