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CHEMBRIDGE-ZINC01172516

 MMsINC code: MMs00679571
Type: Neutral
Formula: C23H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NCC)c1NC(=O)c1ccccc1C)C(C)(C)C
InChI:   InChI=1/C23H30N2O2S/c1-6-24-21(27)19-17-12-11-15(23(3,4)5)13-18(17)28-22(19)25-20(26)16-10-8-7-9-14(16)2/h7-10,15H,6,11-13H2,1-5H3,(H,24,27)(H,25,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -7.41683  SlogP: 5.20946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408664  Sterimol/B1: 2.47779  Sterimol/B2: 2.48306  Sterimol/B3: 4.7662
  Sterimol/B4: 11.2191  Sterimol/L: 18.7061 
 
 Surface and Volume Properties
  Accessible surface: 695.556  Positive charged surface: 446.446  Negative charged surface: 249.111  Volume: 397.375
  Hydrophobic surface: 564.321  Hydrophilic surface: 131.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.