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ENAMINE-ZINC04869368

 MMsINC code: MMs01560437
Type: Neutral
Formula: C19H24ClN4O3S+
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C19H23ClN4O3S/c20-17-8-7-16(28(26,27)24-10-4-1-5-11-24)12-18(17)23-19(25)14-21-13-15-6-2-3-9-22-15/h2-3,6-9,12,21H,1,4-5,10-11,13-14H2,(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.945 g/mol  logS: -3.3942  SlogP: 1.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588482  Sterimol/B1: 3.53538  Sterimol/B2: 4.33999  Sterimol/B3: 4.90008
  Sterimol/B4: 7.91194  Sterimol/L: 18.8472 
 
 Surface and Volume Properties
  Accessible surface: 684.94  Positive charged surface: 434.359  Negative charged surface: 250.58  Volume: 384.375
  Hydrophobic surface: 550.771  Hydrophilic surface: 134.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01560438
ENAMINE-ZINC04869368