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PUBCHEM-ZINC04648319

 MMsINC code: MMs03145531
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S1(=O)C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(O)=O)=C(C1)C
InChI:   InChI=1/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -2.68228  SlogP: 0.00307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480325  Sterimol/B1: 2.66976  Sterimol/B2: 2.89174  Sterimol/B3: 4.2706
  Sterimol/B4: 6.65449  Sterimol/L: 16.7689 
 
 Surface and Volume Properties
  Accessible surface: 547.235  Positive charged surface: 313.26  Negative charged surface: 196.97  Volume: 300.125
  Hydrophobic surface: 372.878  Hydrophilic surface: 174.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03145532
PUBCHEM-ZINC04648319