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CHEMDIV-ZINC00213833

 MMsINC code: MMs00841257
Type: Ionized
Formula: C13H12NO2S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -4.51431  SlogP: 1.97764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107053  Sterimol/B1: 3.64123  Sterimol/B2: 3.64209  Sterimol/B3: 4.20408
  Sterimol/B4: 5.69019  Sterimol/L: 13.3825 
 
 Surface and Volume Properties
  Accessible surface: 443.81  Positive charged surface: 249.408  Negative charged surface: 194.402  Volume: 228.5
  Hydrophobic surface: 318.023  Hydrophilic surface: 125.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00841256
CHEMDIV-ZINC00213833