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ENAMINE-ZINC06611689

 MMsINC code: MMs01686600
Type: Neutral
Formula: C19H20N2OS2
SMILES:   s1c(ccc1N1CCOCC1)\C=C\c1sc2cc(C)c(cc2n1)C
InChI:   InChI=1/C19H20N2OS2/c1-13-11-16-17(12-14(13)2)24-18(20-16)5-3-15-4-6-19(23-15)21-7-9-22-10-8-21/h3-6,11-12H,7-10H2,1-2H3/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -5.43375  SlogP: 4.98164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010438  Sterimol/B1: 2.82363  Sterimol/B2: 2.84468  Sterimol/B3: 3.15893
  Sterimol/B4: 5.88382  Sterimol/L: 19.8073 
 
 Surface and Volume Properties
  Accessible surface: 625.046  Positive charged surface: 380.775  Negative charged surface: 244.271  Volume: 337.875
  Hydrophobic surface: 573.837  Hydrophilic surface: 51.209
 
 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.