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CHEMDIV-ZINC03108484

 MMsINC code: MMs00909816
Type: Neutral
Formula: C24H30N2OS
SMILES:   s1c(C)c(nc1Nc1ccccc1)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C24H30N2OS/c1-15-20(26-22(28-15)25-17-11-9-8-10-12-17)16-13-18(23(2,3)4)21(27)19(14-16)24(5,6)7/h8-14,27H,1-7H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=146.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.583 g/mol  logS: -8.23545  SlogP: 7.16272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735641  Sterimol/B1: 2.61812  Sterimol/B2: 3.13067  Sterimol/B3: 5.27488
  Sterimol/B4: 8.8692  Sterimol/L: 17.3778 
 
 Surface and Volume Properties
  Accessible surface: 672.189  Positive charged surface: 417.478  Negative charged surface: 254.711  Volume: 404.5
  Hydrophobic surface: 523.058  Hydrophilic surface: 149.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.