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ENAMINE-ZINC02849675

 MMsINC code: MMs01287956
Type: Neutral
Formula: C23H19N3O5S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)cc
c1
InChI:   InChI=1/C23H19N3O5S2/c24-13-19-18-6-1-2-7-20(18)32-22(19)25-21(27)15-4-3-5-17(12-15)33(30,31)26-16-10-8-14(9-11-16)23(28)29/h3-5,8-12,26H,1-2,6-7H2,(H,25,27)(H,28,29)

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Potential Energy
Epot(MMFF94)=83.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.553 g/mol  logS: -6.39086  SlogP: 4.24982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706429  Sterimol/B1: 2.36282  Sterimol/B2: 3.47612  Sterimol/B3: 5.08255
  Sterimol/B4: 11.113  Sterimol/L: 17.372 
 
 Surface and Volume Properties
  Accessible surface: 724.243  Positive charged surface: 404.186  Negative charged surface: 320.057  Volume: 413.75
  Hydrophobic surface: 449.622  Hydrophilic surface: 274.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01287957
ENAMINE-ZINC02849675