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ENAMINE-ZINC03886110

 MMsINC code: MMs01527680
Type: Neutral
Formula: C13H16N2O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H16N2O6S/c1-9-2-3-11(15(18)19)8-12(9)22(20,21)14-6-4-10(5-7-14)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=63.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.345 g/mol  logS: -2.55384  SlogP: 1.38852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302757  Sterimol/B1: 2.4774  Sterimol/B2: 4.26668  Sterimol/B3: 4.89928
  Sterimol/B4: 6.63469  Sterimol/L: 13.3316 
 
 Surface and Volume Properties
  Accessible surface: 487.051  Positive charged surface: 246.23  Negative charged surface: 240.82  Volume: 267.625
  Hydrophobic surface: 260.117  Hydrophilic surface: 226.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01527681
ENAMINE-ZINC03886110