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ENAMINE-ZINC03567868

 MMsINC code: MMs01512480
Type: Neutral
Formula: C22H22Cl2N3O3S+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc(Cl)
c1
InChI:   InChI=1/C22H21Cl2N3O3S/c23-18-12-19(24)14-20(13-18)25-22(28)15-26-7-9-27(10-8-26)31(29,30)21-6-5-16-3-1-2-4-17(16)11-21/h1-6,11-14H,7-10,15H2,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.408 g/mol  logS: -6.66367  SlogP: 2.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100003  Sterimol/B1: 2.48868  Sterimol/B2: 3.99017  Sterimol/B3: 4.30628
  Sterimol/B4: 9.43659  Sterimol/L: 17.0956 
 
 Surface and Volume Properties
  Accessible surface: 720.956  Positive charged surface: 353.757  Negative charged surface: 358.637  Volume: 420.5
  Hydrophobic surface: 601.109  Hydrophilic surface: 119.847
 
 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


MMs01512481
ENAMINE-ZINC03567868