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ENAMINE-ZINC03531253

 MMsINC code: MMs01493855
Type: Neutral
Formula: C17H19N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C3(NC2=O)CCc2c3cccc2)CC1
InChI:   InChI=1/C17H19N3O5S/c21-14(18-12-6-8-26(24,25)10-12)9-20-15(22)17(19-16(20)23)7-5-11-3-1-2-4-13(11)17/h1-4,12H,5-10H2,(H,18,21)(H,19,23)/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.421 g/mol  logS: -2.82238  SlogP: -0.00533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778359  Sterimol/B1: 2.47713  Sterimol/B2: 3.73431  Sterimol/B3: 4.0227
  Sterimol/B4: 7.5467  Sterimol/L: 15.9488 
 
 Surface and Volume Properties
  Accessible surface: 598.715  Positive charged surface: 346.328  Negative charged surface: 252.387  Volume: 322.125
  Hydrophobic surface: 398.365  Hydrophilic surface: 200.35
 
 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: no related molecules available.