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ENAMINE-ZINC03886110

 MMsINC code: MMs01527681
Type: Ionized
Formula: C13H15N2O6S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.337 g/mol  logS: -2.81429  SlogP: 0.05382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361626  Sterimol/B1: 2.16148  Sterimol/B2: 4.32828  Sterimol/B3: 5.36668
  Sterimol/B4: 7.67142  Sterimol/L: 12.2896 
 
 Surface and Volume Properties
  Accessible surface: 481.648  Positive charged surface: 226.672  Negative charged surface: 254.976  Volume: 270.875
  Hydrophobic surface: 261.016  Hydrophilic surface: 220.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01527680
ENAMINE-ZINC03886110