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CHEMDIV-ZINC06797800

MMsINC code: MMs01026281

Type: Ionized
Formula: C14H14NO2S-
SMILES:   s1c(ccc1C(=O)[O-])CNc1ccccc1CC
InChI:   InChI=1/C14H15NO2S/c1-2-10-5-3-4-6-12(10)15-9-11-7-8-13(18-11)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -3.81437  SlogP: 2.55247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755056  Sterimol/B1: 2.47873  Sterimol/B2: 3.33049  Sterimol/B3: 4.08803
  Sterimol/B4: 7.18011  Sterimol/L: 15.3472 
 
 Surface and Volume Properties
  Accessible surface: 495.564  Positive charged surface: 251.351  Negative charged surface: 244.213  Volume: 249.375
  Hydrophobic surface: 375.278  Hydrophilic surface: 120.286
 
 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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MMs01026280
CHEMDIV-ZINC06797800