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ENAMINE-ZINC03391092

 MMsINC code: MMs01413548
Type: Neutral
Formula: C21H26Cl2N3O3S+
SMILES:   Clc1cc(NC(=O)C([NH+]2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)C)cc(Cl
)c1
InChI:   InChI=1/C21H25Cl2N3O3S/c1-14-4-5-20(10-15(14)2)30(28,29)26-8-6-25(7-9-26)16(3)21(27)24-19-12-17(22)11-18(23)13-19/h4-5,10-13,16H,6-9H2,1-3H3,(H,24,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.429 g/mol  logS: -6.06084  SlogP: 2.52664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105612  Sterimol/B1: 1.97972  Sterimol/B2: 3.39261  Sterimol/B3: 5.17906
  Sterimol/B4: 8.44011  Sterimol/L: 17.1272 
 
 Surface and Volume Properties
  Accessible surface: 694.512  Positive charged surface: 354.168  Negative charged surface: 340.344  Volume: 423.375
  Hydrophobic surface: 577.757  Hydrophilic surface: 116.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01413549
ENAMINE-ZINC03391092