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IBS-ZINC01840014

 MMsINC code: MMs01778701
Type: Neutral
Formula: C16H10N4O4S2
SMILES:   S1\C(=C\c2ncccc2)\C(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1=S
InChI:   InChI=1/C16H10N4O4S2/c21-14(11-6-1-2-7-12(11)20(23)24)18-19-15(22)13(26-16(19)25)9-10-5-3-4-8-17-10/h1-9H,(H,18,21)/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -5.97535  SlogP: 2.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297009  Sterimol/B1: 2.44941  Sterimol/B2: 3.92419  Sterimol/B3: 4.28199
  Sterimol/B4: 6.07616  Sterimol/L: 18.5479 
 
 Surface and Volume Properties
  Accessible surface: 586.601  Positive charged surface: 256.252  Negative charged surface: 330.349  Volume: 313.625
  Hydrophobic surface: 349.808  Hydrophilic surface: 236.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.