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PUBCHEM-ZINC00251464

 MMsINC code: MMs02645641
Type: Neutral
Formula: C15H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(C)C)C
InChI:   InChI=1/C15H24N2O2S/c1-11(2)15(18)16-12(3)14(13-5-4-10-20-13)17-6-8-19-9-7-17/h4-5,10-12,14H,6-9H2,1-3H3,(H,16,18)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.435 g/mol  logS: -2.26516  SlogP: 2.3776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170924  Sterimol/B1: 2.7931  Sterimol/B2: 3.34935  Sterimol/B3: 4.95825
  Sterimol/B4: 7.2616  Sterimol/L: 13.6849 
 
 Surface and Volume Properties
  Accessible surface: 527.288  Positive charged surface: 357.404  Negative charged surface: 169.884  Volume: 294.875
  Hydrophobic surface: 435.799  Hydrophilic surface: 91.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02645642
PUBCHEM-ZINC00251464