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ASINEX-ZINC01224174

 MMsINC code: MMs00232705
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2)C)Cc1cccnc1)NCC1OCCC1
InChI:   InChI=1/C23H26N4O2S/c1-16-6-7-18-11-19(22(28)26-21(18)10-16)15-27(14-17-4-2-8-24-12-17)23(30)25-13-20-5-3-9-29-20/h2,4,6-8,10-12,20H,3,5,9,13-15H2,1H3,(H,25,30)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -4.93637  SlogP: 4.23232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741628  Sterimol/B1: 2.65798  Sterimol/B2: 3.71299  Sterimol/B3: 5.61958
  Sterimol/B4: 9.08973  Sterimol/L: 17.747 
 
 Surface and Volume Properties
  Accessible surface: 710.273  Positive charged surface: 475.237  Negative charged surface: 229.321  Volume: 408.625
  Hydrophobic surface: 552.849  Hydrophilic surface: 157.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.