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ENAMINE-ZINC03354625

 MMsINC code: MMs01391850
Type: Neutral
Formula: C21H24N3O3S+
SMILES:   S(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1[nH+]c2c(n1CCOC)cccc2
InChI:   InChI=1/C21H23N3O3S/c1-14(25)16-7-6-8-17(13-16)22-20(26)15(2)28-21-23-18-9-4-5-10-19(18)24(21)11-12-27-3/h4-10,13,15H,11-12H2,1-3H3,(H,22,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -6.07589  SlogP: 3.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512418  Sterimol/B1: 2.31278  Sterimol/B2: 4.75911  Sterimol/B3: 5.58177
  Sterimol/B4: 7.93131  Sterimol/L: 19.2994 
 
 Surface and Volume Properties
  Accessible surface: 698.565  Positive charged surface: 444.476  Negative charged surface: 254.089  Volume: 385.5
  Hydrophobic surface: 533.415  Hydrophilic surface: 165.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01391851
ENAMINE-ZINC03354625