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ENAMINE-ZINC05035111

 MMsINC code: MMs01578009
Type: Neutral
Formula: C17H22N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC1CCCC(C)C1C)cccc2
InChI:   InChI=1/C17H22N2OS2/c1-11-6-5-8-13(12(11)2)18-16(20)10-21-17-19-14-7-3-4-9-15(14)22-17/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,18,20)/t11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=60.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.508 g/mol  logS: -6.05383  SlogP: 4.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291612  Sterimol/B1: 2.38098  Sterimol/B2: 2.62215  Sterimol/B3: 4.25982
  Sterimol/B4: 5.29814  Sterimol/L: 19.4108 
 
 Surface and Volume Properties
  Accessible surface: 585.165  Positive charged surface: 351.93  Negative charged surface: 233.235  Volume: 318.125
  Hydrophobic surface: 439.655  Hydrophilic surface: 145.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.