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ENAMINE-ZINC02633050

 MMsINC code: MMs01263620
Type: Neutral
Formula: C20H20ClN4O3S2+
SMILES:   Clc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)N2CCN(CC2)c2[nH+]cccc2)cc1
InChI:   InChI=1/C20H19ClN4O3S2/c21-17-8-9-19(29-17)30(27,28)23-16-6-4-15(5-7-16)20(26)25-13-11-24(12-14-25)18-3-1-2-10-22-18/h1-10,23H,11-14H2/p+1

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Potential Energy
Epot(MMFF94)=81.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.99 g/mol  logS: -4.99674  SlogP: 2.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699916  Sterimol/B1: 2.69292  Sterimol/B2: 4.93418  Sterimol/B3: 5.47648
  Sterimol/B4: 5.92843  Sterimol/L: 19.4574 
 
 Surface and Volume Properties
  Accessible surface: 699.511  Positive charged surface: 384.691  Negative charged surface: 314.819  Volume: 399
  Hydrophobic surface: 527.846  Hydrophilic surface: 171.665
 
 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


MMs01263621
ENAMINE-ZINC02633050