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IFLAB-ZINC04120651

 MMsINC code: MMs02018197
Type: Neutral
Formula: C18H17N3O4S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H17N3O4S/c1-25-16-7-5-14(6-8-16)17(22)20-10-9-19-18(20)26-12-13-3-2-4-15(11-13)21(23)24/h2-8,11H,9-10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.623 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: 0.0456797  Sterimol/B1: 4.27038  Sterimol/B2: 4.40457  Sterimol/B3: 4.7049
  Sterimol/B4: 5.6788  Sterimol/L: 20.1054 
 
 Surface and Volume Properties
  Accessible surface: 625.885  Positive charged surface: 367.829  Negative charged surface: 258.056  Volume: 330.75
  Hydrophobic surface: 459.374  Hydrophilic surface: 166.511
 
 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.