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COMGENEX-ZINC04382767

 MMsINC code: MMs01136008
Type: Neutral
Formula: C17H18N2OS2
SMILES:   s1cccc1Cn1c(cnc1SCc1cc(ccc1)C)CO
InChI:   InChI=1/C17H18N2OS2/c1-13-4-2-5-14(8-13)12-22-17-18-9-15(11-20)19(17)10-16-6-3-7-21-16/h2-9,20H,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=44.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -5.24658  SlogP: 4.88512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697899  Sterimol/B1: 2.37277  Sterimol/B2: 4.66418  Sterimol/B3: 4.74737
  Sterimol/B4: 6.11863  Sterimol/L: 15.6338 
 
 Surface and Volume Properties
  Accessible surface: 585.567  Positive charged surface: 356.312  Negative charged surface: 229.255  Volume: 316.375
  Hydrophobic surface: 478.376  Hydrophilic surface: 107.191
 
 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.