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OTAVA-ZINC05374617

 MMsINC code: MMs02594644
Type: Neutral
Formula: C13H14N2OS2
SMILES:   S1\C(=C/c2[nH]ccc2)\C(=O)N(C2CCCC2)C1=S
InChI:   InChI=1/C13H14N2OS2/c16-12-11(8-9-4-3-7-14-9)18-13(17)15(12)10-5-1-2-6-10/h3-4,7-8,10,14H,1-2,5-6H2/b11-8-

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Potential Energy
Epot(MMFF94)=53.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.4 g/mol  logS: -3.79001  SlogP: 3.1585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569624  Sterimol/B1: 3.35205  Sterimol/B2: 3.38453  Sterimol/B3: 3.55224
  Sterimol/B4: 6.65832  Sterimol/L: 14.4971 
 
 Surface and Volume Properties
  Accessible surface: 477.943  Positive charged surface: 243.529  Negative charged surface: 234.414  Volume: 251.125
  Hydrophobic surface: 331.105  Hydrophilic surface: 146.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.