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ASINEX-ZINC03831283

 MMsINC code: MMs00290303
Type: Ionized
Formula: C16H17N2O5S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)COc1ccccc1
InChI:   InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.387 g/mol  logS: -3.75541  SlogP: -0.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478774  Sterimol/B1: 2.64648  Sterimol/B2: 3.31982  Sterimol/B3: 4.52943
  Sterimol/B4: 6.36509  Sterimol/L: 16.9041 
 
 Surface and Volume Properties
  Accessible surface: 575.883  Positive charged surface: 275.854  Negative charged surface: 264.533  Volume: 312.25
  Hydrophobic surface: 351.16  Hydrophilic surface: 224.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00290302
ASINEX-ZINC03831283