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ENAMINE-ZINC03425441

 MMsINC code: MMs01434135
Type: Neutral
Formula: C24H27ClN3O3S2+
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c(C1)cccc2)C(=O)NCC([NH+](C)C)c1sc
cc1
InChI:   InChI=1/C24H26ClN3O3S2/c1-27(2)21(22-8-5-13-32-22)15-26-24(29)18-9-10-20(25)23(14-18)33(30,31)28-12-11-17-6-3-4-7-19(17)16-28/h3-10,13-14,21H,11-12,15-16H2,1-2H3,(H,26,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.083 g/mol  logS: -5.5787  SlogP: 3.12597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824652  Sterimol/B1: 3.90364  Sterimol/B2: 4.34463  Sterimol/B3: 4.4093
  Sterimol/B4: 7.44384  Sterimol/L: 18.3728 
 
 Surface and Volume Properties
  Accessible surface: 757.179  Positive charged surface: 442.478  Negative charged surface: 314.701  Volume: 455.875
  Hydrophobic surface: 639.686  Hydrophilic surface: 117.493
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01434136
ENAMINE-ZINC03425441