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ENAMINE-ZINC04864650

 MMsINC code: MMs01559192
Type: Neutral
Formula: C24H20N4OS
SMILES:   S=C1NC(C(=C(N1)c1ccccc1)c1[nH]c2c(n1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C24H20N4OS/c1-29-17-13-11-16(12-14-17)22-20(23-25-18-9-5-6-10-19(18)26-23)21(27-24(30)28-22)15-7-3-2-4-8-15/h2-14,22H,1H3,(H,25,26)(H2,27,28,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.517 g/mol  logS: -7.15637  SlogP: 4.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250419  Sterimol/B1: 2.46353  Sterimol/B2: 5.98012  Sterimol/B3: 6.27657
  Sterimol/B4: 8.47618  Sterimol/L: 14.874 
 
 Surface and Volume Properties
  Accessible surface: 663.468  Positive charged surface: 391.035  Negative charged surface: 272.433  Volume: 391.5
  Hydrophobic surface: 518.044  Hydrophilic surface: 145.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.