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ASINEX-ZINC01352411

 MMsINC code: MMs00243243
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20N4O2S/c1-14(28)16-9-11-17(12-10-16)25-22(29)15(2)30-23-18(6-5-13-24-23)21-26-19-7-3-4-8-20(19)27-21/h3-13,15H,1-2H3,(H,25,29)(H,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -7.20067  SlogP: 4.9468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169473  Sterimol/B1: 2.40431  Sterimol/B2: 3.70657  Sterimol/B3: 4.08424
  Sterimol/B4: 9.90356  Sterimol/L: 18.7883 
 
 Surface and Volume Properties
  Accessible surface: 698.907  Positive charged surface: 412.16  Negative charged surface: 286.747  Volume: 388.625
  Hydrophobic surface: 552.369  Hydrophilic surface: 146.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.