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CHEMDIV-ZINC00213833

 MMsINC code: MMs00841256
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1c(C)c(-c2ccc(cc2)C)c(C(O)=O)c1N
InChI:   InChI=1/C13H13NO2S/c1-7-3-5-9(6-4-7)10-8(2)17-12(14)11(10)13(15)16/h3-6H,14H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -4.25386  SlogP: 3.31234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953897  Sterimol/B1: 3.24788  Sterimol/B2: 3.2988  Sterimol/B3: 4.37436
  Sterimol/B4: 5.89912  Sterimol/L: 13.2813 
 
 Surface and Volume Properties
  Accessible surface: 458.21  Positive charged surface: 250.966  Negative charged surface: 207.243  Volume: 230.75
  Hydrophobic surface: 321.501  Hydrophilic surface: 136.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00841257
CHEMDIV-ZINC00213833