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IFLAB-ZINC04120125

 MMsINC code: MMs02017801
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O4S/c1-26-17-8-4-14(5-9-17)12-18(23)21-11-10-20-19(21)27-13-15-2-6-16(7-3-15)22(24)25/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.102 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: 0.0813005  Sterimol/B1: 3.11066  Sterimol/B2: 3.54684  Sterimol/B3: 4.708
  Sterimol/B4: 9.64448  Sterimol/L: 17.2948 
 
 Surface and Volume Properties
  Accessible surface: 655.431  Positive charged surface: 407.675  Negative charged surface: 247.756  Volume: 346.5
  Hydrophobic surface: 503.132  Hydrophilic surface: 152.299
 
 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.