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CHEMSTAR-ZINC01884943

 MMsINC code: MMs01079558
Type: Neutral
Formula: C18H14N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C18H14N4O5S2/c23-17(9-4-13-2-1-3-15(12-13)22(24)25)20-14-5-7-16(8-6-14)29(26,27)21-18-19-10-11-28-18/h1-12H,(H,19,21)(H,20,23)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.465 g/mol  logS: -5.78413  SlogP: 3.504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201691  Sterimol/B1: 3.0015  Sterimol/B2: 3.43991  Sterimol/B3: 3.73817
  Sterimol/B4: 7.12482  Sterimol/L: 20.9851 
 
 Surface and Volume Properties
  Accessible surface: 652.519  Positive charged surface: 291.635  Negative charged surface: 360.884  Volume: 352.125
  Hydrophobic surface: 410.099  Hydrophilic surface: 242.42
 
 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: no related molecules available.