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IFLAB-ZINC04120675

 MMsINC code: MMs02018219
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O4S/c1-26-17-7-5-14(6-8-17)12-18(23)21-10-9-20-19(21)27-13-15-3-2-4-16(11-15)22(24)25/h2-8,11H,9-10,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -5.77376  SlogP: 3.54387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101707  Sterimol/B1: 3.67143  Sterimol/B2: 4.17097  Sterimol/B3: 4.77697
  Sterimol/B4: 9.34711  Sterimol/L: 16.7342 
 
 Surface and Volume Properties
  Accessible surface: 656.411  Positive charged surface: 406.91  Negative charged surface: 249.501  Volume: 345.625
  Hydrophobic surface: 503.008  Hydrophilic surface: 153.403
 
 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.