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CHEMBRIDGE-ZINC02418473

 MMsINC code: MMs00708902
Type: Neutral
Formula: C22H20N4O2S2
SMILES:   s1c2c(nc1Nc1nc(CSc3ccc(cc3)C)c(cn1)C(OCC)=O)cccc2
InChI:   InChI=1/C22H20N4O2S2/c1-3-28-20(27)16-12-23-21(26-22-25-17-6-4-5-7-19(17)30-22)24-18(16)13-29-15-10-8-14(2)9-11-15/h4-12H,3,13H2,1-2H3,(H,23,24,25,26)

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Potential Energy
Epot(MMFF94)=71.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.56 g/mol  logS: -7.92173  SlogP: 5.87372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251555  Sterimol/B1: 2.22341  Sterimol/B2: 3.46729  Sterimol/B3: 4.21272
  Sterimol/B4: 10.9489  Sterimol/L: 21.6524 
 
 Surface and Volume Properties
  Accessible surface: 734.984  Positive charged surface: 457.047  Negative charged surface: 277.938  Volume: 397.75
  Hydrophobic surface: 574.535  Hydrophilic surface: 160.449
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.