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COMGENEX-ZINC06690126

 MMsINC code: MMs01185390
Type: Neutral
Formula: C20H23N3O3S
SMILES:   s1cccc1C(=O)NC(C(C)C)c1nc2cc(ccc2n1C(C)C)C(O)=O
InChI:   InChI=1/C20H23N3O3S/c1-11(2)17(22-19(24)16-6-5-9-27-16)18-21-14-10-13(20(25)26)7-8-15(14)23(18)12(3)4/h5-12,17H,1-4H3,(H,22,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -4.60568  SlogP: 4.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15455  Sterimol/B1: 2.59127  Sterimol/B2: 3.56709  Sterimol/B3: 6.53484
  Sterimol/B4: 7.69126  Sterimol/L: 17.1557 
 
 Surface and Volume Properties
  Accessible surface: 636.242  Positive charged surface: 343.725  Negative charged surface: 292.517  Volume: 362
  Hydrophobic surface: 429.255  Hydrophilic surface: 206.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01185391
COMGENEX-ZINC06690126