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COMGENEX-ZINC04381234

 MMsINC code: MMs01135485
Type: Neutral
Formula: C18H19N2O3S2+
SMILES:   s1cccc1Cn1c(c[nH+]c1SCc1cc(ccc1)C(OC)=O)CO
InChI:   InChI=1/C18H18N2O3S2/c1-23-17(22)14-5-2-4-13(8-14)12-25-18-19-9-15(11-21)20(18)10-16-6-3-7-24-16/h2-9,21H,10-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -5.13  SlogP: 3.7824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398458  Sterimol/B1: 3.62498  Sterimol/B2: 3.79163  Sterimol/B3: 3.82847
  Sterimol/B4: 7.16253  Sterimol/L: 18.479 
 
 Surface and Volume Properties
  Accessible surface: 608.842  Positive charged surface: 402.461  Negative charged surface: 206.381  Volume: 345.875
  Hydrophobic surface: 423.137  Hydrophilic surface: 185.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01135486
COMGENEX-ZINC04381234