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NIH-ZINC04195813

 MMsINC code: MMs02533355
Type: Neutral
Formula: C18H29N3O4S
SMILES:   S(=O)(=O)(NC(CCC(=O)NCCC)C(=O)NCCC)c1ccc(cc1)C
InChI:   InChI=1/C18H29N3O4S/c1-4-12-19-17(22)11-10-16(18(23)20-13-5-2)21-26(24,25)15-8-6-14(3)7-9-15/h6-9,16,21H,4-5,10-13H2,1-3H3,(H,19,22)(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.513 g/mol  logS: -3.18357  SlogP: 1.47452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121947  Sterimol/B1: 2.06262  Sterimol/B2: 4.12893  Sterimol/B3: 5.4168
  Sterimol/B4: 11.067  Sterimol/L: 17.4466 
 
 Surface and Volume Properties
  Accessible surface: 694.641  Positive charged surface: 462.933  Negative charged surface: 231.708  Volume: 371.625
  Hydrophobic surface: 496.211  Hydrophilic surface: 198.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.