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ENAMINE-ZINC00953157

 MMsINC code: MMs01236690
Type: Neutral
Formula: C26H21N3O5S
SMILES:   s1c(C(OCC)=O)c(C)c(C#N)c1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1cc
ccc1
InChI:   InChI=1/C26H21N3O5S/c1-3-34-26(33)21-15(2)19(14-27)23(35-21)28-22(30)20(13-16-9-5-4-6-10-16)29-24(31)17-11-7-8-12-18(17)25(29)32/h4-12,20H,3,13H2,1-2H3,(H,28,30)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=109.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.536 g/mol  logS: -7.0988  SlogP: 3.95087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420034  Sterimol/B1: 3.18088  Sterimol/B2: 3.55491  Sterimol/B3: 4.35589
  Sterimol/B4: 10.4707  Sterimol/L: 17.9818 
 
 Surface and Volume Properties
  Accessible surface: 766.795  Positive charged surface: 414.357  Negative charged surface: 352.438  Volume: 440.375
  Hydrophobic surface: 574.755  Hydrophilic surface: 192.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.