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CHEMDIV-ZINC06724848

 MMsINC code: MMs01001946
Type: Neutral
Formula: C17H17NO4S
SMILES:   s1cccc1C1N(CCOC)C(=O)c2c(cccc2)C1C(O)=O
InChI:   InChI=1/C17H17NO4S/c1-22-9-8-18-15(13-7-4-10-23-13)14(17(20)21)11-5-2-3-6-12(11)16(18)19/h2-7,10,14-15H,8-9H2,1H3,(H,20,21)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -3.1965  SlogP: 2.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340562  Sterimol/B1: 4.16796  Sterimol/B2: 4.41618  Sterimol/B3: 5.09586
  Sterimol/B4: 6.35746  Sterimol/L: 12.8288 
 
 Surface and Volume Properties
  Accessible surface: 514.319  Positive charged surface: 346.695  Negative charged surface: 167.624  Volume: 298.5
  Hydrophobic surface: 422.749  Hydrophilic surface: 91.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01001947
CHEMDIV-ZINC06724848