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CHEMBLOCK-ZINC04687026

 MMsINC code: MMs00569064
Type: Ionized
Formula: C22H22NO4S-
SMILES:   S(Cc1ccccc1)CC(NC(=O)c1ccc(cc1)C#CC(O)(C)C)C(=O)[O-]
InChI:   InChI=1/C22H23NO4S/c1-22(2,27)13-12-16-8-10-18(11-9-16)20(24)23-19(21(25)26)15-28-14-17-6-4-3-5-7-17/h3-11,19,27H,14-15H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.90076  SlogP: 1.85711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552317  Sterimol/B1: 2.43226  Sterimol/B2: 5.78991  Sterimol/B3: 6.01724
  Sterimol/B4: 7.55142  Sterimol/L: 19.4965 
 
 Surface and Volume Properties
  Accessible surface: 735.345  Positive charged surface: 407.716  Negative charged surface: 327.629  Volume: 384.625
  Hydrophobic surface: 514.516  Hydrophilic surface: 220.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00569063
CHEMBLOCK-ZINC04687026