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ENAMINE-ZINC05034704

 MMsINC code: MMs01577944
Type: Neutral
Formula: C14H18N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC(C(C)C)C)cccc2
InChI:   InChI=1/C14H18N2OS2/c1-9(2)10(3)15-13(17)8-18-14-16-11-6-4-5-7-12(11)19-14/h4-7,9-10H,8H2,1-3H3,(H,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.443 g/mol  logS: -4.92366  SlogP: 3.5491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240301  Sterimol/B1: 2.4188  Sterimol/B2: 4.02936  Sterimol/B3: 4.09095
  Sterimol/B4: 4.13352  Sterimol/L: 18.1191 
 
 Surface and Volume Properties
  Accessible surface: 538.809  Positive charged surface: 305.695  Negative charged surface: 233.114  Volume: 281.25
  Hydrophobic surface: 373.914  Hydrophilic surface: 164.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.