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ENAMINE-ZINC03300573

 MMsINC code: MMs01358319
Type: Neutral
Formula: C25H22N2O2S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C25H22N2O2S/c1-17-22(24(28)19-11-6-3-7-12-19)23(27-25(30)26-17)20-13-8-14-21(15-20)29-16-18-9-4-2-5-10-18/h2-15,22-23H,1,16H2,(H2,26,27,30)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.529 g/mol  logS: -6.9735  SlogP: 5.1591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0762272  Sterimol/B1: 2.33726  Sterimol/B2: 5.44346  Sterimol/B3: 6.61105
  Sterimol/B4: 7.35868  Sterimol/L: 16.9763 
 
 Surface and Volume Properties
  Accessible surface: 684.044  Positive charged surface: 370.347  Negative charged surface: 313.697  Volume: 397.625
  Hydrophobic surface: 530.329  Hydrophilic surface: 153.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.