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ASINEX-ZINC04903268

 MMsINC code: MMs00399826
Type: Neutral
Formula: C24H22N4OS
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1ncccc1-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C24H22N4OS/c1-15-9-10-19-20(12-15)27-23(26-19)18-7-5-11-25-24(18)30-14-22(29)28-16(2)13-17-6-3-4-8-21(17)28/h3-12,16H,13-14H2,1-2H3,(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.533 g/mol  logS: -7.4402  SlogP: 5.00319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106118  Sterimol/B1: 2.64314  Sterimol/B2: 3.3741  Sterimol/B3: 3.99467
  Sterimol/B4: 8.90031  Sterimol/L: 19.5783 
 
 Surface and Volume Properties
  Accessible surface: 692.192  Positive charged surface: 429.442  Negative charged surface: 262.75  Volume: 393.75
  Hydrophobic surface: 592.873  Hydrophilic surface: 99.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.