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PUBCHEM-ZINC00669282

 MMsINC code: MMs02724226
Type: Neutral
Formula: C20H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCC1CCCC1)CCC
InChI:   InChI=1/C20H30N2O2S/c1-2-5-14-8-10-15-16(12-14)25-20(18(15)19(21)24)22-17(23)11-9-13-6-3-4-7-13/h13-14H,2-12H2,1H3,(H2,21,24)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=55.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -7.12176  SlogP: 4.66084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275546  Sterimol/B1: 2.36069  Sterimol/B2: 3.10004  Sterimol/B3: 3.54232
  Sterimol/B4: 9.03218  Sterimol/L: 20.2371 
 
 Surface and Volume Properties
  Accessible surface: 670.275  Positive charged surface: 492.982  Negative charged surface: 177.292  Volume: 363.875
  Hydrophobic surface: 515.787  Hydrophilic surface: 154.488
 
 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.