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ENAMINE-ZINC03316165

 MMsINC code: MMs01367025
Type: Neutral
Formula: C25H27N5OS
SMILES:   S\1C=C(N(NC(=C)c2ccc(-n3ccnc3)cc2)/C/1=N/CCOC)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H27N5OS/c1-18-5-6-22(15-19(18)2)24-16-32-25(27-12-14-31-4)30(24)28-20(3)21-7-9-23(10-8-21)29-13-11-26-17-29/h5-11,13,15-17,28H,3,12,14H2,1-2,4H3/b27-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.591 g/mol  logS: -5.89842  SlogP: 5.01424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159678  Sterimol/B1: 4.21032  Sterimol/B2: 4.42207  Sterimol/B3: 7.21282
  Sterimol/B4: 8.82924  Sterimol/L: 15.7559 
 
 Surface and Volume Properties
  Accessible surface: 732.672  Positive charged surface: 461.333  Negative charged surface: 271.339  Volume: 440.875
  Hydrophobic surface: 598.619  Hydrophilic surface: 134.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.