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CHEMDIV-ZINC05108838

 MMsINC code: MMs00989839
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccc(cc2)C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-3-18-22-23(12-19(25)21-11-14-6-4-13(2)5-7-14)20(26)16-10-17-15(24(16)18)8-9-27-17/h4-10H,3,11-12H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.75076  SlogP: 3.62142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254187  Sterimol/B1: 2.42326  Sterimol/B2: 3.09672  Sterimol/B3: 3.49625
  Sterimol/B4: 8.42384  Sterimol/L: 20.7913 
 
 Surface and Volume Properties
  Accessible surface: 666.023  Positive charged surface: 377.193  Negative charged surface: 288.83  Volume: 357.625
  Hydrophobic surface: 537.37  Hydrophilic surface: 128.653
 
 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.