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ASINEX-ZINC04476015

 MMsINC code: MMs00339701
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3215 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: 0.0198862  Sterimol/B1: 3.91881  Sterimol/B2: 3.95517  Sterimol/B3: 3.98051
  Sterimol/B4: 6.37785  Sterimol/L: 20.0753 
 
 Surface and Volume Properties
  Accessible surface: 619.861  Positive charged surface: 323.181  Negative charged surface: 287.031  Volume: 340.875
  Hydrophobic surface: 470.808  Hydrophilic surface: 149.053
 
 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:


MMs00339700
ASINEX-ZINC04476015