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CHEMDIV-ZINC02472431

 MMsINC code: MMs00879526
Type: Neutral
Formula: C18H19NO3S
SMILES:   S1CC(NC1c1ccc(OCc2ccc(cc2)C)cc1)C(O)=O
InChI:   InChI=1/C18H19NO3S/c1-12-2-4-13(5-3-12)10-22-15-8-6-14(7-9-15)17-19-16(11-23-17)18(20)21/h2-9,16-17,19H,10-11H2,1H3,(H,20,21)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.43487  SlogP: 3.72412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408284  Sterimol/B1: 3.57872  Sterimol/B2: 3.5958  Sterimol/B3: 3.9697
  Sterimol/B4: 4.97044  Sterimol/L: 19.0306 
 
 Surface and Volume Properties
  Accessible surface: 598.632  Positive charged surface: 342.878  Negative charged surface: 255.754  Volume: 313.375
  Hydrophobic surface: 439.707  Hydrophilic surface: 158.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00879527
CHEMDIV-ZINC02472431