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ENAMINE-ZINC04252260

 MMsINC code: MMs01537311
Type: Neutral
Formula: C23H21N3O2S
SMILES:   S(CC(=O)Nc1ccccc1Cc1ccccc1)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C23H21N3O2S/c1-28-18-11-12-20-21(14-18)26-23(25-20)29-15-22(27)24-19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-12,14H,13,15H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.27746  SlogP: 4.89307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471899  Sterimol/B1: 3.11244  Sterimol/B2: 4.28276  Sterimol/B3: 4.98913
  Sterimol/B4: 6.20636  Sterimol/L: 20.4449 
 
 Surface and Volume Properties
  Accessible surface: 685.607  Positive charged surface: 414.275  Negative charged surface: 271.331  Volume: 383
  Hydrophobic surface: 557.43  Hydrophilic surface: 128.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.