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CHEMDIV-ZINC06767923

 MMsINC code: MMs01017488
Type: Neutral
Formula: C21H18N4OS
SMILES:   s1c2c(nc1-n1nc(c3c1NC(=O)CC3c1ccccc1C)C)cccc2
InChI:   InChI=1/C21H18N4OS/c1-12-7-3-4-8-14(12)15-11-18(26)23-20-19(15)13(2)24-25(20)21-22-16-9-5-6-10-17(16)27-21/h3-10,15H,11H2,1-2H3,(H,23,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=122.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -5.83455  SlogP: 4.57294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693252  Sterimol/B1: 2.03209  Sterimol/B2: 4.94774  Sterimol/B3: 5.50146
  Sterimol/B4: 6.62211  Sterimol/L: 17.6529 
 
 Surface and Volume Properties
  Accessible surface: 598.683  Positive charged surface: 323.193  Negative charged surface: 275.491  Volume: 345
  Hydrophobic surface: 490.217  Hydrophilic surface: 108.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.