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CHEMBLOCK-ZINC04653756

 MMsINC code: MMs00568023
Type: Neutral
Formula: C9H13NO2S2
SMILES:   s1c(C)c(S(=O)(=O)NCC=C)cc1C
InChI:   InChI=1/C9H13NO2S2/c1-4-5-10-14(11,12)9-6-7(2)13-8(9)3/h4,6,10H,1,5H2,2-3H3

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Potential Energy
Epot(MMFF94)=5.61545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.34 g/mol  logS: -1.99962  SlogP: 1.82924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195994  Sterimol/B1: 2.35631  Sterimol/B2: 3.22714  Sterimol/B3: 4.861
  Sterimol/B4: 6.31467  Sterimol/L: 12.7114 
 
 Surface and Volume Properties
  Accessible surface: 432.907  Positive charged surface: 218.325  Negative charged surface: 214.581  Volume: 207.5
  Hydrophobic surface: 300.588  Hydrophilic surface: 132.319
 
 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.