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ASINEX-ZINC00722405

 MMsINC code: MMs00153470
Type: Neutral
Formula: C21H24N2O5S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2OC)c1NC(=O)CCC(O)=O)C
InChI:   InChI=1/C21H24N2O5S/c1-12-7-8-13-16(11-12)29-21(23-17(24)9-10-18(25)26)19(13)20(27)22-14-5-3-4-6-15(14)28-2/h3-6,12H,7-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.93606  SlogP: 3.93704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974689  Sterimol/B1: 2.42222  Sterimol/B2: 4.0918  Sterimol/B3: 4.6717
  Sterimol/B4: 13.1112  Sterimol/L: 16.5098 
 
 Surface and Volume Properties
  Accessible surface: 698.774  Positive charged surface: 473.55  Negative charged surface: 225.224  Volume: 377.75
  Hydrophobic surface: 510.535  Hydrophilic surface: 188.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00153471
ASINEX-ZINC00722405