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CHEMDIV-ZINC03226569

 MMsINC code: MMs00910366
Type: Neutral
Formula: C23H21N3OS2
SMILES:   s1c2c(nc1-c1c3CCCCc3sc1NC(=O)Nc1cc(ccc1)C)cccc2
InChI:   InChI=1/C23H21N3OS2/c1-14-7-6-8-15(13-14)24-23(27)26-22-20(16-9-2-4-11-18(16)28-22)21-25-17-10-3-5-12-19(17)29-21/h3,5-8,10,12-13H,2,4,9,11H2,1H3,(H2,24,26,27)

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Potential Energy
Epot(MMFF94)=93.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -8.15056  SlogP: 6.85596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235597  Sterimol/B1: 2.38213  Sterimol/B2: 4.06568  Sterimol/B3: 7.02494
  Sterimol/B4: 7.2672  Sterimol/L: 17.4047 
 
 Surface and Volume Properties
  Accessible surface: 672.542  Positive charged surface: 411.428  Negative charged surface: 261.113  Volume: 387.625
  Hydrophobic surface: 609.786  Hydrophilic surface: 62.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.