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ENAMINE-ZINC03456300

 MMsINC code: MMs01454217
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H27N3O3S/c1-18-9-11-20(12-10-18)30(28,29)26-15-13-25(14-16-26)23(27)8-4-5-19-17-24-22-7-3-2-6-21(19)22/h2-3,6-7,9-12,17,24H,4-5,8,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.19074  SlogP: 3.33209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423916  Sterimol/B1: 2.33472  Sterimol/B2: 3.31005  Sterimol/B3: 4.09557
  Sterimol/B4: 7.23207  Sterimol/L: 22.4254 
 
 Surface and Volume Properties
  Accessible surface: 717.201  Positive charged surface: 449.506  Negative charged surface: 263.556  Volume: 404
  Hydrophobic surface: 585.637  Hydrophilic surface: 131.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.