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NCID-ZINC05492772

 MMsINC code: MMs02466213
Type: Neutral
Formula: C22H16N2OS2
SMILES:   s1c2c(nc1C(O)(c1ccc(cc1)C)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C22H16N2OS2/c1-14-10-12-15(13-11-14)22(25,20-23-16-6-2-4-8-18(16)26-20)21-24-17-7-3-5-9-19(17)27-21/h2-13,25H,1H3

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Potential Energy
Epot(MMFF94)=127.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -6.19948  SlogP: 5.81012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141986  Sterimol/B1: 2.9785  Sterimol/B2: 5.04856  Sterimol/B3: 7.34053
  Sterimol/B4: 7.60162  Sterimol/L: 14.1512 
 
 Surface and Volume Properties
  Accessible surface: 630.065  Positive charged surface: 338.962  Negative charged surface: 291.103  Volume: 353.75
  Hydrophobic surface: 568.789  Hydrophilic surface: 61.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.