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ENAMINE-ZINC03531270

 MMsINC code: MMs01493867
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(CCC)c2ccccc2)CC1
InChI:   InChI=1/C18H23N3O5S/c1-2-9-18(13-6-4-3-5-7-13)16(23)21(17(24)20-18)11-15(22)19-14-8-10-27(25,26)12-14/h3-7,14H,2,8-12H2,1H3,(H,19,22)(H,20,24)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -3.48094  SlogP: 0.8486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794847  Sterimol/B1: 2.56375  Sterimol/B2: 3.26735  Sterimol/B3: 4.97117
  Sterimol/B4: 9.56385  Sterimol/L: 16.4883 
 
 Surface and Volume Properties
  Accessible surface: 637.709  Positive charged surface: 371.153  Negative charged surface: 266.556  Volume: 350.375
  Hydrophobic surface: 424.834  Hydrophilic surface: 212.875
 
 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.