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ENAMINE-ZINC02647422

 MMsINC code: MMs01273101
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(NC(=O)C)cc1)cccc2)CC
InChI:   InChI=1/C20H23N3O4S/c1-3-28(26,27)23-13-16-7-5-4-6-15(16)12-19(23)20(25)22-18-10-8-17(9-11-18)21-14(2)24/h4-11,19H,3,12-13H2,1-2H3,(H,21,24)(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.95944  SlogP: 2.62647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757191  Sterimol/B1: 2.19552  Sterimol/B2: 2.64247  Sterimol/B3: 5.12797
  Sterimol/B4: 7.99243  Sterimol/L: 19.7102 
 
 Surface and Volume Properties
  Accessible surface: 651.165  Positive charged surface: 396.401  Negative charged surface: 254.764  Volume: 367.5
  Hydrophobic surface: 510.233  Hydrophilic surface: 140.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.