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ASINEX-ZINC04016411

 MMsINC code: MMs00296638
Type: Ionized
Formula: C10H10N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C10H10N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H-,11,17,18)/q-1

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Potential Energy
Epot(MMFF94)=55.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -2.75474  SlogP: 0.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641417  Sterimol/B1: 2.69687  Sterimol/B2: 2.88533  Sterimol/B3: 3.54057
  Sterimol/B4: 6.34243  Sterimol/L: 13.2156 
 
 Surface and Volume Properties
  Accessible surface: 445.49  Positive charged surface: 188.748  Negative charged surface: 256.742  Volume: 223.125
  Hydrophobic surface: 233.653  Hydrophilic surface: 211.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs00296637
ASINEX-ZINC04016411