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CHEMBRIDGE-ZINC00955576

 MMsINC code: MMs00648448
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1c(cccc1CC)CC)C2=O)C
InChI:   InChI=1/C23H27N3O2S/c1-4-15-7-6-8-16(5-2)21(15)25-19(27)12-26-13-24-22-20(23(26)28)17-10-9-14(3)11-18(17)29-22/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,25,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.5317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.89859  SlogP: 4.75188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931785  Sterimol/B1: 2.30518  Sterimol/B2: 2.90108  Sterimol/B3: 5.95973
  Sterimol/B4: 8.82606  Sterimol/L: 17.2253 
 
 Surface and Volume Properties
  Accessible surface: 678.266  Positive charged surface: 444.821  Negative charged surface: 233.445  Volume: 397.875
  Hydrophobic surface: 530.025  Hydrophilic surface: 148.241
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.