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ASINEX-ZINC04892269

 MMsINC code: MMs00396282
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCCn1ccnc1
InChI:   InChI=1/C21H22N4O2S/c1-16-5-7-17(8-6-16)20(26)24-19(14-18-4-2-13-28-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H,23,27)(H,24,26)/b19-14-

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Potential Energy
Epot(MMFF94)=102.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.81778  SlogP: 3.49682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320004  Sterimol/B1: 2.53428  Sterimol/B2: 3.40431  Sterimol/B3: 3.7404
  Sterimol/B4: 9.85993  Sterimol/L: 20.7684 
 
 Surface and Volume Properties
  Accessible surface: 694.728  Positive charged surface: 427.277  Negative charged surface: 267.451  Volume: 377.375
  Hydrophobic surface: 591.858  Hydrophilic surface: 102.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.