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ENAMINE-ZINC03319596

 MMsINC code: MMs01369370
Type: Neutral
Formula: C24H20N2O2S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C24H20N2O2S/c1-16-21(23(27)17-9-4-2-5-10-17)22(26-24(29)25-16)18-11-8-14-20(15-18)28-19-12-6-3-7-13-19/h2-15,21-22H,1H2,(H2,25,26,29)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.502 g/mol  logS: -6.93793  SlogP: 5.106  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0871729  Sterimol/B1: 2.46603  Sterimol/B2: 5.7007  Sterimol/B3: 6.97694
  Sterimol/B4: 7.13564  Sterimol/L: 16.8844 
 
 Surface and Volume Properties
  Accessible surface: 655.008  Positive charged surface: 343.39  Negative charged surface: 311.618  Volume: 379.375
  Hydrophobic surface: 509.211  Hydrophilic surface: 145.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.