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CHEMDIV-ZINC06749512

 MMsINC code: MMs01012221
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N(Cc2ccccc2)C)cc1CC
InChI:   InChI=1/C20H20N4O2S/c1-3-15-9-16-18(27-15)10-17-20(26)24(21-13-23(16)17)12-19(25)22(2)11-14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.37316  SlogP: 3.43737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407556  Sterimol/B1: 3.06574  Sterimol/B2: 3.54506  Sterimol/B3: 4.00848
  Sterimol/B4: 6.93846  Sterimol/L: 18.8183 
 
 Surface and Volume Properties
  Accessible surface: 647.034  Positive charged surface: 402.778  Negative charged surface: 244.256  Volume: 358.375
  Hydrophobic surface: 511.245  Hydrophilic surface: 135.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.