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IBS-ZINC01870268

 MMsINC code: MMs01779286
Type: Neutral
Formula: C13H13NO3S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C13H13NO3S/c1-13(2)9(12(16)17)14-10(15)7-5-3-4-6-8(7)11(14)18-13/h3-6,9,11H,1-2H3,(H,16,17)/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.21913  SlogP: 2.2151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101753  Sterimol/B1: 2.33456  Sterimol/B2: 2.53296  Sterimol/B3: 4.17906
  Sterimol/B4: 6.04671  Sterimol/L: 12.2049 
 
 Surface and Volume Properties
  Accessible surface: 438.502  Positive charged surface: 242.974  Negative charged surface: 195.528  Volume: 233.25
  Hydrophobic surface: 270.016  Hydrophilic surface: 168.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01779287
IBS-ZINC01870268