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ENAMINE-ZINC02620847

 MMsINC code: MMs01255247
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ncccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H19N3O3S/c24-20(19-7-3-4-10-21-19)22-11-13-23(14-12-22)27(25,26)18-9-8-16-5-1-2-6-17(16)15-18/h1-10,15H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.05442  SlogP: 2.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07791  Sterimol/B1: 2.74303  Sterimol/B2: 3.37443  Sterimol/B3: 5.69442
  Sterimol/B4: 6.43596  Sterimol/L: 17.4326 
 
 Surface and Volume Properties
  Accessible surface: 614.23  Positive charged surface: 365.903  Negative charged surface: 238.278  Volume: 345.625
  Hydrophobic surface: 517.815  Hydrophilic surface: 96.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.