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PUBCHEM-ZINC00204996

 MMsINC code: MMs02639256
Type: Neutral
Formula: C14H18N2O2S2
SMILES:   s1c2c(nc1S(=O)(=O)CCN1CCCCC1)cccc2
InChI:   InChI=1/C14H18N2O2S2/c17-20(18,11-10-16-8-4-1-5-9-16)14-15-12-6-2-3-7-13(12)19-14/h2-3,6-7H,1,4-5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -3.46446  SlogP: 2.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658177  Sterimol/B1: 2.57559  Sterimol/B2: 3.81483  Sterimol/B3: 5.2265
  Sterimol/B4: 5.32296  Sterimol/L: 16.4539 
 
 Surface and Volume Properties
  Accessible surface: 540.788  Positive charged surface: 326.439  Negative charged surface: 214.349  Volume: 278
  Hydrophobic surface: 453.565  Hydrophilic surface: 87.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02639257
PUBCHEM-ZINC00204996