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ENAMINE-ZINC03265886

 MMsINC code: MMs01339617
Type: Ionized
Formula: C11H11N2O7S-
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)/p-1/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=54.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.282 g/mol  logS: -2.49303  SlogP: -1.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212545  Sterimol/B1: 2.84333  Sterimol/B2: 3.41278  Sterimol/B3: 5.43612
  Sterimol/B4: 5.89687  Sterimol/L: 11.7667 
 
 Surface and Volume Properties
  Accessible surface: 443.236  Positive charged surface: 197.042  Negative charged surface: 246.194  Volume: 244.25
  Hydrophobic surface: 229.094  Hydrophilic surface: 214.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01339616
ENAMINE-ZINC03265886