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PUBCHEM-ZINC06883913

 MMsINC code: MMs03888139
Type: Tautomer
Formula: C16H20N2O2S2
SMILES:   S1C2C(CCN(C2)C(C)C)=C(S(=O)(=O)c2ccccc2)C1=N
InChI:   InChI=1/C16H20N2O2S2/c1-11(2)18-9-8-13-14(10-18)21-16(17)15(13)22(19,20)12-6-4-3-5-7-12/h3-7,11,14,17H,8-10H2,1-2H3/b17-16+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=91.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.48 g/mol  logS: -4.41839  SlogP: 2.92117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114005  Sterimol/B1: 3.16524  Sterimol/B2: 3.68136  Sterimol/B3: 4.16983
  Sterimol/B4: 6.85447  Sterimol/L: 14.3306 
 
 Surface and Volume Properties
  Accessible surface: 513.207  Positive charged surface: 275.393  Negative charged surface: 237.814  Volume: 305
  Hydrophobic surface: 335.897  Hydrophilic surface: 177.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03888137
PUBCHEM-ZINC06883913