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ENAMINE-ZINC03539303

 MMsINC code: MMs01498246
Type: Neutral
Formula: C20H24Cl2N3O3S+
SMILES:   Clc1ccc(Cl)cc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2cc(C)c(cc2)C)CC1
InChI:   InChI=1/C20H23Cl2N3O3S/c1-14-3-5-17(11-15(14)2)29(27,28)25-9-7-24(8-10-25)13-20(26)23-19-12-16(21)4-6-18(19)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.402 g/mol  logS: -5.73363  SlogP: 2.13814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18089  Sterimol/B1: 2.53849  Sterimol/B2: 4.00725  Sterimol/B3: 4.35715
  Sterimol/B4: 9.25706  Sterimol/L: 15.2862 
 
 Surface and Volume Properties
  Accessible surface: 621.972  Positive charged surface: 343.514  Negative charged surface: 278.458  Volume: 405
  Hydrophobic surface: 515.836  Hydrophilic surface: 106.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01498247
ENAMINE-ZINC03539303