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IFLAB-ZINC04087114

 MMsINC code: MMs02014909
Type: Neutral
Formula: C23H20N4O2S
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C(=O)N)c1NC(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C23H20N4O2S/c24-12-15-6-8-17(9-7-15)22(29)26-23-20(21(25)28)18-10-11-27(14-19(18)30-23)13-16-4-2-1-3-5-16/h1-9H,10-11,13-14H2,(H2,25,28)(H,26,29)

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Potential Energy
Epot(MMFF94)=107.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -5.89907  SlogP: 4.06205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039592  Sterimol/B1: 2.43429  Sterimol/B2: 3.20028  Sterimol/B3: 4.38827
  Sterimol/B4: 8.95287  Sterimol/L: 20.3512 
 
 Surface and Volume Properties
  Accessible surface: 693.202  Positive charged surface: 395.882  Negative charged surface: 297.32  Volume: 386.625
  Hydrophobic surface: 479.296  Hydrophilic surface: 213.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02014910
IFLAB-ZINC04087114