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IFLAB-ZINC04120650

 MMsINC code: MMs02018196
Type: Neutral
Formula: C18H17N3O4S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C18H17N3O4S/c1-25-16-7-3-5-14(11-16)17(22)20-9-8-19-18(20)26-12-13-4-2-6-15(10-13)21(23)24/h2-7,10-11H,8-9,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -5.71229  SlogP: 3.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484407  Sterimol/B1: 2.51026  Sterimol/B2: 4.05704  Sterimol/B3: 4.913
  Sterimol/B4: 8.28074  Sterimol/L: 18.4968 
 
 Surface and Volume Properties
  Accessible surface: 620.09  Positive charged surface: 364.959  Negative charged surface: 255.131  Volume: 327.875
  Hydrophobic surface: 450.813  Hydrophilic surface: 169.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.