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CHEMSTAR-ZINC04106723

 MMsINC code: MMs01102710
Type: Neutral
Formula: C20H20N4OS2
SMILES:   s1c2c(nc1SCC(=O)N\N=C\c1ccc(N3CCCC3)cc1)cccc2
InChI:   InChI=1/C20H20N4OS2/c25-19(14-26-20-22-17-5-1-2-6-18(17)27-20)23-21-13-15-7-9-16(10-8-15)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12,14H2,(H,23,25)/b21-13+

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Potential Energy
Epot(MMFF94)=153.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -6.35263  SlogP: 4.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00783378  Sterimol/B1: 2.91706  Sterimol/B2: 3.36398  Sterimol/B3: 3.3898
  Sterimol/B4: 5.04062  Sterimol/L: 23.9626 
 
 Surface and Volume Properties
  Accessible surface: 688.64  Positive charged surface: 412.031  Negative charged surface: 276.608  Volume: 366.625
  Hydrophobic surface: 516.693  Hydrophilic surface: 171.947
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.