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ENAMINE-ZINC03390789

 MMsINC code: MMs01413352
Type: Neutral
Formula: C23H19N3O3S3
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4CCc5c4cccc5)ccc3)ccc2nc1SC
InChI:   InChI=1/C23H19N3O3S3/c1-30-23-25-19-10-9-17(14-21(19)31-23)24-22(27)16-6-4-7-18(13-16)32(28,29)26-12-11-15-5-2-3-8-20(15)26/h2-10,13-14H,11-12H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=98.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.621 g/mol  logS: -7.58441  SlogP: 5.02187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510483  Sterimol/B1: 3.33791  Sterimol/B2: 3.65121  Sterimol/B3: 5.36231
  Sterimol/B4: 6.94523  Sterimol/L: 22.3538 
 
 Surface and Volume Properties
  Accessible surface: 736.379  Positive charged surface: 368.852  Negative charged surface: 367.527  Volume: 416.375
  Hydrophobic surface: 578.412  Hydrophilic surface: 157.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.