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CHEMDIV-ZINC05108785

 MMsINC code: MMs00989814
Type: Neutral
Formula: C22H25N5O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCCCN(Cc2ccccc2)C)cc1
InChI:   InChI=1/C22H25N5O2S/c1-16-24-26(22(29)19-13-20-18(27(16)19)9-12-30-20)15-21(28)23-10-6-11-25(2)14-17-7-4-3-5-8-17/h3-5,7-9,12-13H,6,10-11,14-15H2,1-2H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=101.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -4.17473  SlogP: 3.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261502  Sterimol/B1: 2.25152  Sterimol/B2: 3.55092  Sterimol/B3: 3.79023
  Sterimol/B4: 7.23414  Sterimol/L: 24.0979 
 
 Surface and Volume Properties
  Accessible surface: 733.392  Positive charged surface: 453.11  Negative charged surface: 280.282  Volume: 403.125
  Hydrophobic surface: 616.811  Hydrophilic surface: 116.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00989815
CHEMDIV-ZINC05108785