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ENAMINE-ZINC03503868

 MMsINC code: MMs01478371
Type: Neutral
Formula: C23H21N3O3S3
SMILES:   s1c2c(nc1SCC(=O)N1CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC1)cccc2
InChI:   InChI=1/C23H21N3O3S3/c27-22(16-30-23-24-20-7-3-4-8-21(20)31-23)25-11-13-26(14-12-25)32(28,29)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2

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Potential Energy
Epot(MMFF94)=94.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.637 g/mol  logS: -7.49433  SlogP: 4.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045631  Sterimol/B1: 2.54318  Sterimol/B2: 3.05385  Sterimol/B3: 5.62419
  Sterimol/B4: 8.92629  Sterimol/L: 20.8734 
 
 Surface and Volume Properties
  Accessible surface: 735.119  Positive charged surface: 379.85  Negative charged surface: 344.198  Volume: 424.5
  Hydrophobic surface: 578.607  Hydrophilic surface: 156.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.