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PUBCHEM-ZINC03235771

 MMsINC code: MMs03009028
Type: Neutral
Formula: C26H25N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)N\N=C\C=C\1/N(c2c(cccc2)C/1(C)C)C)C)-c1cc
ccc1
InChI:   InChI=1/C26H25N5OS/c1-17-19-16-22(33-25(19)31(29-17)18-10-6-5-7-11-18)24(32)28-27-15-14-23-26(2,3)20-12-8-9-13-21(20)30(23)4/h5-16H,1-4H3,(H,28,32)/b23-14-,27-15+

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Potential Energy
Epot(MMFF94)=185.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.586 g/mol  logS: -7.53593  SlogP: 5.42252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162976  Sterimol/B1: 2.16866  Sterimol/B2: 3.36439  Sterimol/B3: 3.85761
  Sterimol/B4: 10.1461  Sterimol/L: 20.9713 
 
 Surface and Volume Properties
  Accessible surface: 771.106  Positive charged surface: 431.628  Negative charged surface: 333.661  Volume: 439.125
  Hydrophobic surface: 645.247  Hydrophilic surface: 125.859
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.