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CHEMDIV-ZINC05109118

 MMsINC code: MMs00989958
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CCCC(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C20H20N4O2S/c1-14-22-23(20(26)17-12-18-16(24(14)17)9-11-27-18)10-5-8-19(25)21-13-15-6-3-2-4-7-15/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.15876  SlogP: 3.7031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290356  Sterimol/B1: 2.28014  Sterimol/B2: 3.45407  Sterimol/B3: 3.51803
  Sterimol/B4: 7.252  Sterimol/L: 22.011 
 
 Surface and Volume Properties
  Accessible surface: 666.635  Positive charged surface: 375.781  Negative charged surface: 290.854  Volume: 356.625
  Hydrophobic surface: 557.349  Hydrophilic surface: 109.286
 
 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.