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ASINEX-ZINC00921413

 MMsINC code: MMs00221339
Type: Neutral
Formula: C26H30N4O3S
SMILES:   s1cccc1CN(C(C(=O)NC1CCCCC1)c1ccc(OCC)cc1)C(=O)c1nccnc1
InChI:   InChI=1/C26H30N4O3S/c1-2-33-21-12-10-19(11-13-21)24(25(31)29-20-7-4-3-5-8-20)30(18-22-9-6-16-34-22)26(32)23-17-27-14-15-28-23/h6,9-17,20,24H,2-5,7-8,18H2,1H3,(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.617 g/mol  logS: -4.42543  SlogP: 5.1313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130807  Sterimol/B1: 2.53775  Sterimol/B2: 2.82071  Sterimol/B3: 5.27446
  Sterimol/B4: 12.4321  Sterimol/L: 16.9304 
 
 Surface and Volume Properties
  Accessible surface: 741.22  Positive charged surface: 526.326  Negative charged surface: 214.894  Volume: 454.625
  Hydrophobic surface: 640.883  Hydrophilic surface: 100.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.