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ASINEX-ZINC00924839

 MMsINC code: MMs00223017
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S(C(C(=O)Nc1c(cccc1C)C)C)c1ncc(n1CC1OCCC1)-c1ccccc1
InChI:   InChI=1/C25H29N3O2S/c1-17-9-7-10-18(2)23(17)27-24(29)19(3)31-25-26-15-22(20-11-5-4-6-12-20)28(25)16-21-13-8-14-30-21/h4-7,9-12,15,19,21H,8,13-14,16H2,1-3H3,(H,27,29)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -7.24103  SlogP: 5.73164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649389  Sterimol/B1: 2.46049  Sterimol/B2: 5.53498  Sterimol/B3: 6.28662
  Sterimol/B4: 6.38007  Sterimol/L: 20.2513 
 
 Surface and Volume Properties
  Accessible surface: 727.439  Positive charged surface: 479.717  Negative charged surface: 247.723  Volume: 430.25
  Hydrophobic surface: 654.276  Hydrophilic surface: 73.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.