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ASINEX-ZINC00929902

 MMsINC code: MMs00224283
Type: Neutral
Formula: C25H27N3O2S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1ncc(n1CC1OCCC1)-c1ccccc1
InChI:   InChI=1/C25H27N3O2S/c29-24(27-14-6-11-19-10-4-5-13-22(19)27)18-31-25-26-16-23(20-8-2-1-3-9-20)28(25)17-21-12-7-15-30-21/h1-5,8-10,13,16,21H,6-7,11-12,14-15,17-18H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.576 g/mol  logS: -6.87253  SlogP: 5.06697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425981  Sterimol/B1: 2.9503  Sterimol/B2: 3.00376  Sterimol/B3: 4.97292
  Sterimol/B4: 7.77078  Sterimol/L: 19.9685 
 
 Surface and Volume Properties
  Accessible surface: 720.857  Positive charged surface: 492.538  Negative charged surface: 228.319  Volume: 421.875
  Hydrophobic surface: 652.198  Hydrophilic surface: 68.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.