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CHEMBLOCK-ZINC00118718

 MMsINC code: MMs00500296
Type: Neutral
Formula: C8H13NO2S2
SMILES:   s1c(C)c(S(=O)(=O)N(C)C)cc1C
InChI:   InChI=1/C8H13NO2S2/c1-6-5-8(7(2)12-6)13(10,11)9(3)4/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.329 g/mol  logS: -1.57897  SlogP: 1.61524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124014  Sterimol/B1: 2.95067  Sterimol/B2: 3.68115  Sterimol/B3: 4.21281
  Sterimol/B4: 5.20635  Sterimol/L: 11.6834 
 
 Surface and Volume Properties
  Accessible surface: 395.491  Positive charged surface: 236.374  Negative charged surface: 159.117  Volume: 195.125
  Hydrophobic surface: 339.985  Hydrophilic surface: 55.506
 
 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.