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ASINEX-ZINC04127655

 MMsINC code: MMs00306542
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S=C(Nc1ccccc1)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO
InChI:   InChI=1/C22H25N3O2S/c1-15-11-17-13-18(21(27)24-20(17)12-16(15)2)14-25(9-6-10-26)22(28)23-19-7-4-3-5-8-19/h3-5,7-8,11-13,26H,6,9-10,14H2,1-2H3,(H,23,28)(H,24,27)

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Potential Energy
Epot(MMFF94)=111.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.35709  SlogP: 3.72034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838858  Sterimol/B1: 3.56445  Sterimol/B2: 4.44879  Sterimol/B3: 5.00316
  Sterimol/B4: 8.21459  Sterimol/L: 16.0272 
 
 Surface and Volume Properties
  Accessible surface: 676.572  Positive charged surface: 420.014  Negative charged surface: 256.559  Volume: 383.5
  Hydrophobic surface: 520.393  Hydrophilic surface: 156.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.