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CHEMBLOCK-ZINC00118714

 MMsINC code: MMs00500295
Type: Neutral
Formula: C9H13NO2S2
SMILES:   s1c(C)c(S(=O)(=O)NC2CC2)cc1C
InChI:   InChI=1/C9H13NO2S2/c1-6-5-9(7(2)13-6)14(11,12)10-8-3-4-8/h5,8,10H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=21.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.34 g/mol  logS: -2.05577  SlogP: 1.80564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189509  Sterimol/B1: 2.64427  Sterimol/B2: 3.19402  Sterimol/B3: 4.69175
  Sterimol/B4: 6.2777  Sterimol/L: 12.1404 
 
 Surface and Volume Properties
  Accessible surface: 424.983  Positive charged surface: 221.432  Negative charged surface: 203.551  Volume: 205.375
  Hydrophobic surface: 307.854  Hydrophilic surface: 117.129
 
 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.