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CHEMBLOCK-ZINC02586694

 MMsINC code: MMs00533054
Type: Neutral
Formula: C15H17NO2S2
SMILES:   s1cccc1C(=O)CCN(CCC(=O)c1sccc1)C
InChI:   InChI=1/C15H17NO2S2/c1-16(8-6-12(17)14-4-2-10-19-14)9-7-13(18)15-5-3-11-20-15/h2-5,10-11H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -3.06411  SlogP: 3.5872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265447  Sterimol/B1: 2.39889  Sterimol/B2: 2.81386  Sterimol/B3: 4.095
  Sterimol/B4: 4.6385  Sterimol/L: 19.4252 
 
 Surface and Volume Properties
  Accessible surface: 559.246  Positive charged surface: 296.321  Negative charged surface: 262.925  Volume: 285.75
  Hydrophobic surface: 492.998  Hydrophilic surface: 66.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00533055
CHEMBLOCK-ZINC02586694