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ASINEX-ZINC00874898

 MMsINC code: MMs00203283
Type: Neutral
Formula: C26H31N3O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2C)C)CC1OCCC1)NCCc1ccccc1
InChI:   InChI=1/C26H31N3O2S/c1-18-13-19(2)23-15-21(25(30)28-24(23)14-18)16-29(17-22-9-6-12-31-22)26(32)27-11-10-20-7-4-3-5-8-20/h3-5,7-8,13-15,22H,6,9-12,16-17H2,1-2H3,(H,27,32)(H,28,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.619 g/mol  logS: -6.7299  SlogP: 4.92181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122832  Sterimol/B1: 3.29768  Sterimol/B2: 3.75236  Sterimol/B3: 5.4634
  Sterimol/B4: 11.3462  Sterimol/L: 18.3922 
 
 Surface and Volume Properties
  Accessible surface: 770.158  Positive charged surface: 490.654  Negative charged surface: 274.607  Volume: 446.75
  Hydrophobic surface: 636.614  Hydrophilic surface: 133.544
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.