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PUBCHEM-ZINC05785327

 MMsINC code: MMs03385225
Type: Neutral
Formula: C9H14N2O2S2
SMILES:   s1cccc1/C(=N\NS(=O)(=O)CCC)/C
InChI:   InChI=1/C9H14N2O2S2/c1-3-7-15(12,13)11-10-8(2)9-5-4-6-14-9/h4-6,11H,3,7H2,1-2H3/b10-8-

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Potential Energy
Epot(MMFF94)=61.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.355 g/mol  logS: -2.33059  SlogP: 1.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799114  Sterimol/B1: 2.31428  Sterimol/B2: 4.62921  Sterimol/B3: 4.71277
  Sterimol/B4: 5.265  Sterimol/L: 14.3701 
 
 Surface and Volume Properties
  Accessible surface: 459.06  Positive charged surface: 241.601  Negative charged surface: 217.459  Volume: 217.875
  Hydrophobic surface: 347.744  Hydrophilic surface: 111.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.