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COMGENEX-ZINC04383086

 MMsINC code: MMs01136183
Type: Neutral
Formula: C16H16N2OS2
SMILES:   s1cccc1Cn1c(cnc1SCc1ccccc1)CO
InChI:   InChI=1/C16H16N2OS2/c19-11-14-9-17-16(18(14)10-15-7-4-8-20-15)21-12-13-5-2-1-3-6-13/h1-9,19H,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -4.77266  SlogP: 4.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683765  Sterimol/B1: 3.44115  Sterimol/B2: 3.49387  Sterimol/B3: 5.25237
  Sterimol/B4: 5.65367  Sterimol/L: 15.4038 
 
 Surface and Volume Properties
  Accessible surface: 558.431  Positive charged surface: 331.756  Negative charged surface: 226.675  Volume: 299
  Hydrophobic surface: 452.196  Hydrophilic surface: 106.235
 
 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.