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CHEMDIV-ZINC02295630

 MMsINC code: MMs00873283
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1c2c(ncnc2NCCCO)c2c3CC(OCc3c(nc12)C(C)C)(C)C
InChI:   InChI=1/C20H26N4O2S/c1-11(2)15-13-9-26-20(3,4)8-12(13)14-16-17(27-19(14)24-15)18(23-10-22-16)21-6-5-7-25/h10-11,25H,5-9H2,1-4H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=77.3567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.88838  SlogP: 4.27487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399254  Sterimol/B1: 2.32091  Sterimol/B2: 2.36791  Sterimol/B3: 4.91292
  Sterimol/B4: 9.40821  Sterimol/L: 17.6253 
 
 Surface and Volume Properties
  Accessible surface: 659.091  Positive charged surface: 483.875  Negative charged surface: 169.681  Volume: 368.375
  Hydrophobic surface: 425.686  Hydrophilic surface: 233.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.