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PUBCHEM-ZINC00024890

 MMsINC code: MMs02626942
Type: Neutral
Formula: C19H17NO2S
SMILES:   S1CCC(c2cc(ccc12)C#Cc1ncc(cc1)C(O)=O)(C)C
InChI:   InChI=1/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -5.35624  SlogP: 3.95301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251105  Sterimol/B1: 2.09419  Sterimol/B2: 2.92337  Sterimol/B3: 4.76497
  Sterimol/B4: 6.57754  Sterimol/L: 18.4937 
 
 Surface and Volume Properties
  Accessible surface: 575.282  Positive charged surface: 337.424  Negative charged surface: 237.857  Volume: 309.5
  Hydrophobic surface: 384.869  Hydrophilic surface: 190.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02626943
PUBCHEM-ZINC00024890