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ENAMINE-ZINC03611525

 MMsINC code: MMs01524214
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C21H20N2O4S/c1-13(24)14-6-5-7-15(12-14)22-19(25)18(10-11-28-2)23-20(26)16-8-3-4-9-17(16)21(23)27/h3-9,12,18H,10-11H2,1-2H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.43708  SlogP: 3.2456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101436  Sterimol/B1: 2.6864  Sterimol/B2: 4.61082  Sterimol/B3: 5.53904
  Sterimol/B4: 8.05555  Sterimol/L: 15.3762 
 
 Surface and Volume Properties
  Accessible surface: 668.357  Positive charged surface: 352.507  Negative charged surface: 315.849  Volume: 365.625
  Hydrophobic surface: 502.748  Hydrophilic surface: 165.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.