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ENAMINE-ZINC03366208

 MMsINC code: MMs01398744
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C19H19N3O3S2/c23-19(21-17-6-1-5-16-15(17)4-2-10-20-16)14-8-11-22(12-9-14)27(24,25)18-7-3-13-26-18/h1-7,10,13-14H,8-9,11-12H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -4.15728  SlogP: 3.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832931  Sterimol/B1: 2.66734  Sterimol/B2: 3.67488  Sterimol/B3: 4.4119
  Sterimol/B4: 7.14897  Sterimol/L: 16.7271 
 
 Surface and Volume Properties
  Accessible surface: 616.992  Positive charged surface: 345.547  Negative charged surface: 265.96  Volume: 352.5
  Hydrophobic surface: 511.735  Hydrophilic surface: 105.257
 
 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.