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ASINEX-ZINC04476013

 MMsINC code: MMs00339699
Type: Ionized
Formula: C21H18NO3S-
SMILES:   S1CC(NC1c1cc(OCc2c3c(ccc2)cccc3)ccc1)C(=O)[O-]
InChI:   InChI=1/C21H19NO3S/c23-21(24)19-13-26-20(22-19)15-7-4-9-17(11-15)25-12-16-8-3-6-14-5-1-2-10-18(14)16/h1-11,19-20,22H,12-13H2,(H,23,24)/p-1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -6.09928  SlogP: 3.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184763  Sterimol/B1: 3.39962  Sterimol/B2: 4.09074  Sterimol/B3: 4.21099
  Sterimol/B4: 6.27338  Sterimol/L: 19.3825 
 
 Surface and Volume Properties
  Accessible surface: 623.737  Positive charged surface: 323.82  Negative charged surface: 288.545  Volume: 344.75
  Hydrophobic surface: 482.77  Hydrophilic surface: 140.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00339698
ASINEX-ZINC04476013