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MAYBRIDGE-ZINC04344884

 MMsINC code: MMs02170015
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1cccc1SC/C(=N/OC(=O)c1ccc(cc1)C(C)(C)C)/N
InChI:   InChI=1/C17H20N2O2S2/c1-17(2,3)13-8-6-12(7-9-13)16(20)21-19-14(18)11-23-15-5-4-10-22-15/h4-10H,11H2,1-3H3,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -6.96066  SlogP: 4.2669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174482  Sterimol/B1: 2.37508  Sterimol/B2: 3.3659  Sterimol/B3: 4.87415
  Sterimol/B4: 5.56603  Sterimol/L: 20.2397 
 
 Surface and Volume Properties
  Accessible surface: 616.732  Positive charged surface: 343.021  Negative charged surface: 273.711  Volume: 330.75
  Hydrophobic surface: 428.105  Hydrophilic surface: 188.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.