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PUBCHEM-ZINC00671047

 MMsINC code: MMs02724474
Type: Neutral
Formula: C20H32N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CC)CC)C(CC)(C)C
InChI:   InChI=1/C20H32N2O2S/c1-6-12(7-2)18(24)22-19-16(17(21)23)14-10-9-13(11-15(14)25-19)20(4,5)8-3/h12-13H,6-11H2,1-5H3,(H2,21,23)(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=91.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.554 g/mol  logS: -6.91035  SlogP: 4.76274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593648  Sterimol/B1: 2.42124  Sterimol/B2: 3.57827  Sterimol/B3: 5.4617
  Sterimol/B4: 7.15732  Sterimol/L: 17.7812 
 
 Surface and Volume Properties
  Accessible surface: 640.096  Positive charged surface: 431.692  Negative charged surface: 208.403  Volume: 369.25
  Hydrophobic surface: 429.328  Hydrophilic surface: 210.768
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.