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CHEMDIV-ZINC07006266

 MMsINC code: MMs01071360
Type: Neutral
Formula: C14H16N2O4S2
SMILES:   s1cc(S(=O)(=O)N(C)c2ccc(OCC)cc2)cc1C(=O)N
InChI:   InChI=1/C14H16N2O4S2/c1-3-20-11-6-4-10(5-7-11)16(2)22(18,19)12-8-13(14(15)17)21-9-12/h4-9H,3H2,1-2H3,(H2,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.55868  SlogP: 2.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432341  Sterimol/B1: 3.01457  Sterimol/B2: 3.09399  Sterimol/B3: 4.5691
  Sterimol/B4: 6.21491  Sterimol/L: 17.9417 
 
 Surface and Volume Properties
  Accessible surface: 556.34  Positive charged surface: 306.791  Negative charged surface: 249.549  Volume: 293
  Hydrophobic surface: 358.597  Hydrophilic surface: 197.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.