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ENAMINE-ZINC06941754

 MMsINC code: MMs01715222
Type: Neutral
Formula: C21H26N3O3S+
SMILES:   s1cccc1C1NC(=O)NC(C[NH+](Cc2ccccc2C)C)=C1C(OCC)=O
InChI:   InChI=1/C21H25N3O3S/c1-4-27-20(25)18-16(13-24(3)12-15-9-6-5-8-14(15)2)22-21(26)23-19(18)17-10-7-11-28-17/h5-11,19H,4,12-13H2,1-3H3,(H2,22,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -4.7594  SlogP: 2.30442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598781  Sterimol/B1: 2.5127  Sterimol/B2: 3.0939  Sterimol/B3: 4.1772
  Sterimol/B4: 8.63793  Sterimol/L: 18.0461 
 
 Surface and Volume Properties
  Accessible surface: 656.763  Positive charged surface: 424.205  Negative charged surface: 232.558  Volume: 391.375
  Hydrophobic surface: 513.614  Hydrophilic surface: 143.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01715223
ENAMINE-ZINC06941754