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ENAMINE-ZINC05101474

 MMsINC code: MMs01585441
Type: Neutral
Formula: C12H18N2OS2
SMILES:   s1cc(nc1SC(C(=O)NC1CCCC1)C)C
InChI:   InChI=1/C12H18N2OS2/c1-8-7-16-12(13-8)17-9(2)11(15)14-10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.421 g/mol  logS: -3.64674  SlogP: 2.99092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534316  Sterimol/B1: 2.77107  Sterimol/B2: 3.46465  Sterimol/B3: 3.7447
  Sterimol/B4: 4.71573  Sterimol/L: 16.6197 
 
 Surface and Volume Properties
  Accessible surface: 510.473  Positive charged surface: 308.04  Negative charged surface: 202.433  Volume: 256.5
  Hydrophobic surface: 401.52  Hydrophilic surface: 108.953
 
 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.