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IFLAB-ZINC04120131

 MMsINC code: MMs02017807
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1occc1
InChI:   InChI=1/C15H13N3O4S/c19-14(13-2-1-9-22-13)17-8-7-16-15(17)23-10-11-3-5-12(6-4-11)18(20)21/h1-6,9H,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -5.41348  SlogP: 3.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453825  Sterimol/B1: 2.50052  Sterimol/B2: 3.61063  Sterimol/B3: 3.64032
  Sterimol/B4: 7.34315  Sterimol/L: 17.9473 
 
 Surface and Volume Properties
  Accessible surface: 556.358  Positive charged surface: 296.198  Negative charged surface: 260.16  Volume: 285.25
  Hydrophobic surface: 399.933  Hydrophilic surface: 156.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.