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PUBCHEM-ZINC04517578

 MMsINC code: MMs03127407
Type: Neutral
Formula: C18H25N3O4S
SMILES:   S(=O)(=O)(NCCCCC(N)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.481 g/mol  logS: -3.32066  SlogP: 1.7663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997761  Sterimol/B1: 2.05822  Sterimol/B2: 3.84893  Sterimol/B3: 5.559
  Sterimol/B4: 8.58056  Sterimol/L: 18.3105 
 
 Surface and Volume Properties
  Accessible surface: 649.316  Positive charged surface: 441.352  Negative charged surface: 201.263  Volume: 351.5
  Hydrophobic surface: 428.753  Hydrophilic surface: 220.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.