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ASINEX-ZINC00895848

 MMsINC code: MMs00211222
Type: Ionized
Formula: C20H27N2O3S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+]1CCCC1)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C20H26N2O3S/c1-17-8-7-9-18(14-17)22(16-19(23)15-21-12-5-6-13-21)26(24,25)20-10-3-2-4-11-20/h2-4,7-11,14,19,23H,5-6,12-13,15-16H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -3.81956  SlogP: 1.22992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11582  Sterimol/B1: 2.2814  Sterimol/B2: 3.32366  Sterimol/B3: 6.9089
  Sterimol/B4: 8.25052  Sterimol/L: 16.0394 
 
 Surface and Volume Properties
  Accessible surface: 630.167  Positive charged surface: 427.251  Negative charged surface: 202.916  Volume: 368.125
  Hydrophobic surface: 547.058  Hydrophilic surface: 83.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00211221
ASINEX-ZINC00895848