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NCID-ZINC01682564

 MMsINC code: MMs02316253
Type: Tautomer
Formula: C23H32N6S
SMILES:   S=C(N\N=C/c1ccc(N(CC)CC)cc1)N\N=C\c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C23H32N6S/c1-5-28(6-2)21-13-9-19(10-14-21)17-24-26-23(30)27-25-18-20-11-15-22(16-12-20)29(7-3)8-4/h9-18H,5-8H2,1-4H3,(H2,26,27,30)/b24-17-,25-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.617 g/mol  logS: -5.63577  SlogP: 4.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253752  Sterimol/B1: 2.49109  Sterimol/B2: 2.67438  Sterimol/B3: 3.93793
  Sterimol/B4: 10.8486  Sterimol/L: 20.7388 
 
 Surface and Volume Properties
  Accessible surface: 764.709  Positive charged surface: 497.7  Negative charged surface: 267.009  Volume: 437.875
  Hydrophobic surface: 495.087  Hydrophilic surface: 269.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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MMs02316252
NCID-ZINC01682564