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ENAMINE-ZINC02320251

MMsINC code: MMs01249864

Type: Neutral
Formula: C23H19N3O2S
SMILES:   s1c2c(nc1NN(C(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C23H19N3O2S/c1-15-7-11-17(12-8-15)21(27)26(22(28)18-13-9-16(2)10-14-18)25-23-24-19-5-3-4-6-20(19)29-23/h3-14H,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=162.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -7.33607  SlogP: 5.22284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101418  Sterimol/B1: 3.02124  Sterimol/B2: 5.20536  Sterimol/B3: 6.14462
  Sterimol/B4: 6.31761  Sterimol/L: 16.6718 
 
 Surface and Volume Properties
  Accessible surface: 642.734  Positive charged surface: 344.62  Negative charged surface: 298.114  Volume: 374.125
  Hydrophobic surface: 560.739  Hydrophilic surface: 81.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1

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Ions/Tautomers related molecules: no related molecules available.