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CHEMSTAR-ZINC03157122

 MMsINC code: MMs01084739
Type: Neutral
Formula: C14H15NO2S2
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N(CCCC)C1=S
InChI:   InChI=1/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-6-4-5-7-11(10)16/h4-7,9,16H,2-3,8H2,1H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -4.9202  SlogP: 3.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508723  Sterimol/B1: 2.48417  Sterimol/B2: 3.11339  Sterimol/B3: 3.72874
  Sterimol/B4: 7.61919  Sterimol/L: 14.1809 
 
 Surface and Volume Properties
  Accessible surface: 513.305  Positive charged surface: 276.425  Negative charged surface: 236.88  Volume: 268.375
  Hydrophobic surface: 318.016  Hydrophilic surface: 195.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01084740
CHEMSTAR-ZINC03157122