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PUBCHEM-ZINC05286459

 MMsINC code: MMs03233653
Type: Neutral
Formula: C20H15N7OS
SMILES:   S(CC1=Nc2c(cccc2)C(=O)N1c1ccccc1)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C20H15N7OS/c21-20-25-17-16(22-11-23-17)18(26-20)29-10-15-24-14-9-5-4-8-13(14)19(28)27(15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H3,21,22,23,25,26)

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Potential Energy
Epot(MMFF94)=80.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.454 g/mol  logS: -7.446  SlogP: 3.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417373  Sterimol/B1: 2.48859  Sterimol/B2: 3.61562  Sterimol/B3: 3.65376
  Sterimol/B4: 10.6786  Sterimol/L: 16.5271 
 
 Surface and Volume Properties
  Accessible surface: 634.467  Positive charged surface: 405.526  Negative charged surface: 228.941  Volume: 356.5
  Hydrophobic surface: 416.224  Hydrophilic surface: 218.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.