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CHEMDIV-ZINC04959309

 MMsINC code: MMs00973790
Type: Neutral
Formula: C21H27N3O4S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccccc1OC)C
InChI:   InChI=1/C21H27N3O4S/c1-15(19(18-8-5-13-29-18)24-9-11-28-12-10-24)23-21(26)20(25)22-14-16-6-3-4-7-17(16)27-2/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.84511  SlogP: 2.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831914  Sterimol/B1: 2.20052  Sterimol/B2: 3.10614  Sterimol/B3: 6.58357
  Sterimol/B4: 7.6781  Sterimol/L: 17.4105 
 
 Surface and Volume Properties
  Accessible surface: 694.578  Positive charged surface: 480.65  Negative charged surface: 213.928  Volume: 394
  Hydrophobic surface: 586.374  Hydrophilic surface: 108.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00973791
CHEMDIV-ZINC04959309