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ASINEX-ZINC00085504

 MMsINC code: MMs00072273
Type: Neutral
Formula: C10H10N2O5S
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])c(O)cc1)C(O)=O
InChI:   InChI=1/C10H10N2O5S/c13-8-2-1-5(3-7(8)12(16)17)9-11-6(4-18-9)10(14)15/h1-3,6,9,11,13H,4H2,(H,14,15)/t6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.265 g/mol  logS: -2.57095  SlogP: 1.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806553  Sterimol/B1: 2.52924  Sterimol/B2: 3.13419  Sterimol/B3: 4.20814
  Sterimol/B4: 6.72504  Sterimol/L: 13.2362 
 
 Surface and Volume Properties
  Accessible surface: 440.086  Positive charged surface: 213.191  Negative charged surface: 226.896  Volume: 215.625
  Hydrophobic surface: 171.808  Hydrophilic surface: 268.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00072274
ASINEX-ZINC00085504