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ENAMINE-ZINC03253212

 MMsINC code: MMs01331928
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2nc(oc2cc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C18H21N3O4S/c1-4-21(5-2)26(22,23)15-10-11-17-16(12-15)20-18(25-17)19-13-6-8-14(24-3)9-7-13/h6-12H,4-5H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.85531  SlogP: 3.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051324  Sterimol/B1: 2.20252  Sterimol/B2: 3.27612  Sterimol/B3: 5.45072
  Sterimol/B4: 6.09463  Sterimol/L: 18.6791 
 
 Surface and Volume Properties
  Accessible surface: 624.884  Positive charged surface: 402.42  Negative charged surface: 222.464  Volume: 342.25
  Hydrophobic surface: 457.004  Hydrophilic surface: 167.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.