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ENAMINE-ZINC03531239

 MMsINC code: MMs01493845
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(C)c2ccc(cc2)C)CC1
InChI:   InChI=1/C17H21N3O5S/c1-11-3-5-12(6-4-11)17(2)15(22)20(16(23)19-17)9-14(21)18-13-7-8-26(24,25)10-13/h3-6,13H,7-10H2,1-2H3,(H,18,21)(H,19,23)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -3.23787  SlogP: 0.37682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658054  Sterimol/B1: 2.74629  Sterimol/B2: 3.47696  Sterimol/B3: 4.53604
  Sterimol/B4: 5.48815  Sterimol/L: 18.7057 
 
 Surface and Volume Properties
  Accessible surface: 620.472  Positive charged surface: 352.895  Negative charged surface: 267.577  Volume: 333
  Hydrophobic surface: 403.339  Hydrophilic surface: 217.133
 
 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.