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PUBCHEM-ZINC05705104

 MMsINC code: MMs03354299
Type: Neutral
Formula: C15H18N2OS2
SMILES:   s1c2c(nc1SC/1CCCCCC\C\1=N\O)cccc2
InChI:   InChI=1/C15H18N2OS2/c18-17-12-8-3-1-2-4-9-14(12)20-15-16-11-7-5-6-10-13(11)19-15/h5-7,10,14,18H,1-4,8-9H2/b17-12-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=107.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.454 g/mol  logS: -5.50621  SlogP: 4.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790552  Sterimol/B1: 3.20933  Sterimol/B2: 4.03862  Sterimol/B3: 4.3648
  Sterimol/B4: 4.38948  Sterimol/L: 15.1114 
 
 Surface and Volume Properties
  Accessible surface: 502.948  Positive charged surface: 301.756  Negative charged surface: 201.192  Volume: 282.25
  Hydrophobic surface: 385.072  Hydrophilic surface: 117.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.