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PUBCHEM-ZINC05467469

 MMsINC code: MMs03278150
Type: Neutral
Formula: C21H34N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CCCC)CC)C(C)(C)C
InChI:   InChI=1/C21H34N2O2S/c1-6-8-9-13(7-2)19(25)23-20-17(18(22)24)15-11-10-14(21(3,4)5)12-16(15)26-20/h13-14H,6-12H2,1-5H3,(H2,22,24)(H,23,25)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.581 g/mol  logS: -7.42557  SlogP: 5.15284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046433  Sterimol/B1: 2.27889  Sterimol/B2: 3.21091  Sterimol/B3: 4.55992
  Sterimol/B4: 10.2591  Sterimol/L: 17.463 
 
 Surface and Volume Properties
  Accessible surface: 681.579  Positive charged surface: 480.44  Negative charged surface: 201.139  Volume: 385.875
  Hydrophobic surface: 478.941  Hydrophilic surface: 202.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.