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ASINEX-ZINC00284606

 MMsINC code: MMs00108359
Type: Ionized
Formula: C18H20N3O2S+
SMILES:   S1(=O)(=O)N=C(N2CC[NH+](CC2)Cc2ccccc2)c2c1cccc2
InChI:   InChI=1/C18H19N3O2S/c22-24(23)17-9-5-4-8-16(17)18(19-24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -3.71148  SlogP: 0.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819215  Sterimol/B1: 3.15318  Sterimol/B2: 3.92026  Sterimol/B3: 4.17445
  Sterimol/B4: 6.07933  Sterimol/L: 16.4215 
 
 Surface and Volume Properties
  Accessible surface: 579.051  Positive charged surface: 347.537  Negative charged surface: 231.514  Volume: 321.125
  Hydrophobic surface: 452.269  Hydrophilic surface: 126.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00108358
ASINEX-ZINC00284606