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PUBCHEM-ZINC02093188

 MMsINC code: MMs02872022
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCCCC)C
InChI:   InChI=1/C16H24N2O2S/c1-3-4-5-6-13(19)18-16-14(15(17)20)11-8-7-10(2)9-12(11)21-16/h10H,3-9H2,1-2H3,(H2,17,20)(H,18,19)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -5.16292  SlogP: 3.49054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233214  Sterimol/B1: 2.95077  Sterimol/B2: 3.18679  Sterimol/B3: 3.79301
  Sterimol/B4: 6.43346  Sterimol/L: 18.9006 
 
 Surface and Volume Properties
  Accessible surface: 587.218  Positive charged surface: 425.461  Negative charged surface: 161.757  Volume: 304.625
  Hydrophobic surface: 414.084  Hydrophilic surface: 173.134
 
 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.