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CHEMSTAR-ZINC01243857

 MMsINC code: MMs01078055
Type: Ionized
Formula: C20H21N2O2S+
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1[NH+](C)C)c1ccccc1
InChI:   InChI=1/C20H20N2O2S/c1-22(2)20-17-13-7-9-14-8-6-12-16(18(14)17)19(20)21-25(23,24)15-10-4-3-5-11-15/h3-13,19-21H,1-2H3/p+1/t19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.86454  SlogP: 2.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132958  Sterimol/B1: 2.33958  Sterimol/B2: 3.94051  Sterimol/B3: 4.36021
  Sterimol/B4: 7.49644  Sterimol/L: 14.7142 
 
 Surface and Volume Properties
  Accessible surface: 552.104  Positive charged surface: 331.781  Negative charged surface: 213.391  Volume: 338.5
  Hydrophobic surface: 452.279  Hydrophilic surface: 99.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01078054
CHEMSTAR-ZINC01243857