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ASINEX-ZINC00874879

 MMsINC code: MMs00203275
Type: Neutral
Formula: C26H31N3O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2C)C)CC1OCCC1)NC(C)c1ccccc1
InChI:   InChI=1/C26H31N3O2S/c1-17-12-18(2)23-14-21(25(30)28-24(23)13-17)15-29(16-22-10-7-11-31-22)26(32)27-19(3)20-8-5-4-6-9-20/h4-6,8-9,12-14,19,22H,7,10-11,15-16H2,1-3H3,(H,27,32)(H,28,30)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.619 g/mol  logS: -6.99564  SlogP: 5.53584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136227  Sterimol/B1: 3.42414  Sterimol/B2: 4.02752  Sterimol/B3: 5.8905
  Sterimol/B4: 8.58185  Sterimol/L: 18.3152 
 
 Surface and Volume Properties
  Accessible surface: 737.958  Positive charged surface: 468.837  Negative charged surface: 263.937  Volume: 448.875
  Hydrophobic surface: 595.206  Hydrophilic surface: 142.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.