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ENAMINE-ZINC03245830

 MMsINC code: MMs01327569
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S(C(C(=O)Nc1ccccc1OCC)c1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C24H21N3O2S/c1-2-29-21-15-9-8-14-20(21)27-23(28)22(17-10-4-3-5-11-17)30-24-18-12-6-7-13-19(18)25-16-26-24/h3-16,22H,2H2,1H3,(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.609  SlogP: 5.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744628  Sterimol/B1: 2.58552  Sterimol/B2: 3.37059  Sterimol/B3: 6.29284
  Sterimol/B4: 8.55206  Sterimol/L: 18.0351 
 
 Surface and Volume Properties
  Accessible surface: 689.828  Positive charged surface: 421.65  Negative charged surface: 262.915  Volume: 395.75
  Hydrophobic surface: 568.27  Hydrophilic surface: 121.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.