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CHEMSTAR-ZINC04579123

 MMsINC code: MMs01120001
Type: Neutral
Formula: C18H20N2OS2
SMILES:   S1C(=O)/C(/N=C1SCC)=C\C=C\1/N(c2c(cccc2)C/1(C)C)C
InChI:   InChI=1/C18H20N2OS2/c1-5-22-17-19-13(16(21)23-17)10-11-15-18(2,3)12-8-6-7-9-14(12)20(15)4/h6-11H,5H2,1-4H3/b13-10-,15-11-

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Potential Energy
Epot(MMFF94)=109.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.503 g/mol  logS: -5.83189  SlogP: 4.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408995  Sterimol/B1: 2.45343  Sterimol/B2: 3.59362  Sterimol/B3: 3.65403
  Sterimol/B4: 8.46522  Sterimol/L: 16.1884 
 
 Surface and Volume Properties
  Accessible surface: 589.934  Positive charged surface: 331.977  Negative charged surface: 257.958  Volume: 329.125
  Hydrophobic surface: 389.526  Hydrophilic surface: 200.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.