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IFLAB-ZINC04120679

 MMsINC code: MMs02018223
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)c1occc1
InChI:   InChI=1/C15H13N3O4S/c19-14(13-5-2-8-22-13)17-7-6-16-15(17)23-10-11-3-1-4-12(9-11)18(20)21/h1-5,8-9H,6-7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7488 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: 0.0694543  Sterimol/B1: 2.47228  Sterimol/B2: 4.4632  Sterimol/B3: 5.39399
  Sterimol/B4: 6.44418  Sterimol/L: 17.2585 
 
 Surface and Volume Properties
  Accessible surface: 558.63  Positive charged surface: 294.71  Negative charged surface: 263.92  Volume: 286
  Hydrophobic surface: 400.439  Hydrophilic surface: 158.191
 
 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.