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ASINEX-ZINC04160503

 MMsINC code: MMs00311969
Type: Neutral
Formula: C20H27N3O5S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO)NCCCOCC
InChI:   InChI=1/C20H27N3O5S/c1-2-26-7-3-4-21-20(29)23(5-6-24)13-15-10-14-11-17-18(28-9-8-27-17)12-16(14)22-19(15)25/h10-12,24H,2-9,13H2,1H3,(H,21,29)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.30484  SlogP: 1.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627336  Sterimol/B1: 2.31885  Sterimol/B2: 2.57419  Sterimol/B3: 6.41705
  Sterimol/B4: 8.64557  Sterimol/L: 21.6743 
 
 Surface and Volume Properties
  Accessible surface: 719.357  Positive charged surface: 552.94  Negative charged surface: 166.417  Volume: 391.75
  Hydrophobic surface: 524.175  Hydrophilic surface: 195.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.