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ASINEX-ZINC01428338

 MMsINC code: MMs00254352
Type: Neutral
Formula: C17H15NO2S2
SMILES:   s1c2c(nc1COC(=O)CSCc1ccccc1)cccc2
InChI:   InChI=1/C17H15NO2S2/c19-17(12-21-11-13-6-2-1-3-7-13)20-10-16-18-14-8-4-5-9-15(14)22-16/h1-9H,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -5.04332  SlogP: 4.8057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0266262  Sterimol/B1: 3.34782  Sterimol/B2: 3.50967  Sterimol/B3: 3.89494
  Sterimol/B4: 4.09658  Sterimol/L: 20.8832 
 
 Surface and Volume Properties
  Accessible surface: 605.33  Positive charged surface: 328.716  Negative charged surface: 276.614  Volume: 305.625
  Hydrophobic surface: 505.26  Hydrophilic surface: 100.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.