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PUBCHEM-ZINC07011285

 MMsINC code: MMs03910535
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CCc1ccccc1
InChI:   InChI=1/C17H20N2O4S/c1-17(2)13(16(22)23)19-14(21)12(15(19)24-17)18-11(20)9-8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,18,20)(H,22,23)/t12-,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -3.36153  SlogP: 1.25087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415631  Sterimol/B1: 2.24409  Sterimol/B2: 2.98571  Sterimol/B3: 4.94911
  Sterimol/B4: 5.13506  Sterimol/L: 18.2995 
 
 Surface and Volume Properties
  Accessible surface: 595.993  Positive charged surface: 312.935  Negative charged surface: 258.72  Volume: 318.75
  Hydrophobic surface: 359.868  Hydrophilic surface: 236.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03910536
PUBCHEM-ZINC07011285