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ASINEX-ZINC04344169

 MMsINC code: MMs00326386
Type: Ionized
Formula: C11H11N2O6S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -2.89734  SlogP: -0.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215993  Sterimol/B1: 2.47189  Sterimol/B2: 3.61638  Sterimol/B3: 4.61932
  Sterimol/B4: 6.77811  Sterimol/L: 12.1922 
 
 Surface and Volume Properties
  Accessible surface: 454.008  Positive charged surface: 189.007  Negative charged surface: 265  Volume: 238.75
  Hydrophobic surface: 234.823  Hydrophilic surface: 219.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00326385
ASINEX-ZINC04344169