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ENAMINE-ZINC03241519

 MMsINC code: MMs01325046
Type: Neutral
Formula: C19H20ClN4O3S+
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NCc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H19ClN4O3S/c20-14-8-7-13(11-17(14)28(26,27)24-9-3-4-10-24)19(25)21-12-18-22-15-5-1-2-6-16(15)23-18/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,25)(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.913 g/mol  logS: -4.72627  SlogP: 2.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580673  Sterimol/B1: 3.17605  Sterimol/B2: 4.54536  Sterimol/B3: 4.72729
  Sterimol/B4: 5.39268  Sterimol/L: 19.9562 
 
 Surface and Volume Properties
  Accessible surface: 674.593  Positive charged surface: 401.121  Negative charged surface: 273.472  Volume: 367.25
  Hydrophobic surface: 486.241  Hydrophilic surface: 188.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01325047
ENAMINE-ZINC03241519