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IFLAB-ZINC04553726

 MMsINC code: MMs02058866
Type: Neutral
Formula: C14H15NO3S3
SMILES:   s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)C1CC1
InChI:   InChI=1/C14H15NO3S3/c16-14(10-5-6-10)15-9-12(11-3-1-7-19-11)21(17,18)13-4-2-8-20-13/h1-4,7-8,10,12H,5-6,9H2,(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -3.54658  SlogP: 2.9463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733582  Sterimol/B1: 2.72735  Sterimol/B2: 2.75928  Sterimol/B3: 4.94454
  Sterimol/B4: 7.96736  Sterimol/L: 15.2097 
 
 Surface and Volume Properties
  Accessible surface: 544.479  Positive charged surface: 269.706  Negative charged surface: 274.773  Volume: 293.375
  Hydrophobic surface: 419.502  Hydrophilic surface: 124.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.