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ENAMINE-ZINC06578362

 MMsINC code: MMs01676132
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(NC(=O)CCCc2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C22H25N3O3S/c26-22(12-5-7-17-16-23-21-11-2-1-10-20(17)21)24-18-8-6-9-19(15-18)29(27,28)25-13-3-4-14-25/h1-2,6,8-11,15-16,23H,3-5,7,12-14H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.25587  SlogP: 3.91377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512645  Sterimol/B1: 2.48581  Sterimol/B2: 2.87727  Sterimol/B3: 6.01909
  Sterimol/B4: 6.24864  Sterimol/L: 21.0637 
 
 Surface and Volume Properties
  Accessible surface: 710.951  Positive charged surface: 448.08  Negative charged surface: 257.901  Volume: 387.625
  Hydrophobic surface: 561.033  Hydrophilic surface: 149.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.