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ENAMINE-ZINC06862417

 MMsINC code: MMs01707432
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)CCc2ccccc2)CC1
InChI:   InChI=1/C17H21N3O5S/c21-15(18-13-8-9-26(24,25)11-13)10-20-16(22)14(19-17(20)23)7-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,18,21)(H,19,23)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -2.69998  SlogP: -0.15713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663373  Sterimol/B1: 2.61917  Sterimol/B2: 3.63394  Sterimol/B3: 4.12105
  Sterimol/B4: 7.65858  Sterimol/L: 17.1257 
 
 Surface and Volume Properties
  Accessible surface: 631.813  Positive charged surface: 362.234  Negative charged surface: 269.579  Volume: 334.125
  Hydrophobic surface: 415.653  Hydrophilic surface: 216.16
 
 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.