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ENAMINE-ZINC06561712

 MMsINC code: MMs01675013
Type: Neutral
Formula: C16H13N3O5S2
SMILES:   s1c2cc(NC(=O)c3cc([N+](=O)[O-])c(S(=O)(=O)C)cc3)ccc2nc1C
InChI:   InChI=1/C16H13N3O5S2/c1-9-17-12-5-4-11(8-14(12)25-9)18-16(20)10-3-6-15(26(2,23)24)13(7-10)19(21)22/h3-8H,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.428 g/mol  logS: -4.96319  SlogP: 3.16872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200143  Sterimol/B1: 3.24775  Sterimol/B2: 3.37387  Sterimol/B3: 3.87122
  Sterimol/B4: 5.51873  Sterimol/L: 19.2126 
 
 Surface and Volume Properties
  Accessible surface: 596.062  Positive charged surface: 263.317  Negative charged surface: 332.745  Volume: 313.75
  Hydrophobic surface: 417.393  Hydrophilic surface: 178.669
 
 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.