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ENAMINE-ZINC03265886

 MMsINC code: MMs01339616
Type: Neutral
Formula: C11H12N2O7S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N2O7S/c14-7-5-9(11(15)16)12(6-7)21(19,20)10-4-2-1-3-8(10)13(17)18/h1-4,7,9,14H,5-6H2,(H,15,16)/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=69.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.29 g/mol  logS: -2.23258  SlogP: -0.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231361  Sterimol/B1: 2.48302  Sterimol/B2: 2.89315  Sterimol/B3: 5.25583
  Sterimol/B4: 5.69859  Sterimol/L: 12.1929 
 
 Surface and Volume Properties
  Accessible surface: 458.535  Positive charged surface: 244.877  Negative charged surface: 213.657  Volume: 241.625
  Hydrophobic surface: 228.9  Hydrophilic surface: 229.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01339617
ENAMINE-ZINC03265886