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ASINEX-ZINC01355672

 MMsINC code: MMs00244134
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(nc1NC(=O)C1CCC1)-c1cc2CCN(c2cc1)C(=O)c1ccccc1C
InChI:   InChI=1/C24H23N3O2S/c1-15-5-2-3-8-19(15)23(29)27-12-11-18-13-17(9-10-21(18)27)20-14-30-24(25-20)26-22(28)16-6-4-7-16/h2-3,5,8-10,13-14,16H,4,6-7,11-12H2,1H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=113.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -6.79939  SlogP: 5.05999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239439  Sterimol/B1: 2.33661  Sterimol/B2: 2.70609  Sterimol/B3: 4.54498
  Sterimol/B4: 6.11364  Sterimol/L: 22.3746 
 
 Surface and Volume Properties
  Accessible surface: 701.899  Positive charged surface: 301.14  Negative charged surface: 232.807  Volume: 397.375
  Hydrophobic surface: 628.851  Hydrophilic surface: 73.048
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.