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ENAMINE-ZINC06887188

 MMsINC code: MMs01711603
Type: Neutral
Formula: C20H25ClN3O3S+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C20H24ClN3O3S/c1-16(17-5-3-2-4-6-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.957 g/mol  logS: -4.32275  SlogP: 1.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103206  Sterimol/B1: 2.47038  Sterimol/B2: 3.62426  Sterimol/B3: 4.75705
  Sterimol/B4: 9.17079  Sterimol/L: 16.6137 
 
 Surface and Volume Properties
  Accessible surface: 678.606  Positive charged surface: 388.716  Negative charged surface: 289.89  Volume: 394.25
  Hydrophobic surface: 548.626  Hydrophilic surface: 129.98
 
 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


MMs01711604
ENAMINE-ZINC06887188