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ENAMINE-ZINC04601818

 MMsINC code: MMs01550430
Type: Neutral
Formula: C20H17N5OS2
SMILES:   S(C)c1cc(NC(=O)CSc2ncnc3n(ncc23)-c2ccccc2)ccc1
InChI:   InChI=1/C20H17N5OS2/c1-27-16-9-5-6-14(10-16)24-18(26)12-28-20-17-11-23-25(19(17)21-13-22-20)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=108.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -7.40332  SlogP: 4.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00792038  Sterimol/B1: 2.27756  Sterimol/B2: 3.31939  Sterimol/B3: 4.01994
  Sterimol/B4: 4.5671  Sterimol/L: 23.9924 
 
 Surface and Volume Properties
  Accessible surface: 682.722  Positive charged surface: 393.796  Negative charged surface: 283.343  Volume: 368.375
  Hydrophobic surface: 501.921  Hydrophilic surface: 180.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.