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ENAMINE-ZINC03332201

 MMsINC code: MMs01377454
Type: Neutral
Formula: C14H22N2O2S
SMILES:   s1cc(cc1)CC(=O)NCC(N1CCOCC1)(C)C
InChI:   InChI=1/C14H22N2O2S/c1-14(2,16-4-6-18-7-5-16)11-15-13(17)9-12-3-8-19-10-12/h3,8,10H,4-7,9,11H2,1-2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.09002  SlogP: 1.51757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114045  Sterimol/B1: 2.32571  Sterimol/B2: 2.96036  Sterimol/B3: 4.90518
  Sterimol/B4: 6.39408  Sterimol/L: 15.222 
 
 Surface and Volume Properties
  Accessible surface: 523.849  Positive charged surface: 348.566  Negative charged surface: 175.283  Volume: 278.25
  Hydrophobic surface: 446.6  Hydrophilic surface: 77.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01377455
ENAMINE-ZINC03332201