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IBS-ZINC02286140

 MMsINC code: MMs01823963
Type: Neutral
Formula: C18H17N3O5S
SMILES:   s1cccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)N1CCOCC1
InChI:   InChI=1/C18H17N3O5S/c22-17(16-5-2-10-27-16)19-15(18(23)20-6-8-26-9-7-20)12-13-3-1-4-14(11-13)21(24)25/h1-5,10-12H,6-9H2,(H,19,22)/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.82524  SlogP: 2.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112371  Sterimol/B1: 3.17972  Sterimol/B2: 5.06137  Sterimol/B3: 5.9686
  Sterimol/B4: 8.44969  Sterimol/L: 14.6922 
 
 Surface and Volume Properties
  Accessible surface: 606.991  Positive charged surface: 321.453  Negative charged surface: 285.538  Volume: 334.375
  Hydrophobic surface: 464.466  Hydrophilic surface: 142.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.