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CHEMDIV-ZINC01018911

 MMsINC code: MMs00861575
Type: Neutral
Formula: C19H17N3O5S
SMILES:   S1C(N(CC(=O)N)c2ccccc2)C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O
InChI:   InChI=1/C19H17N3O5S/c20-15(23)11-21(14-7-2-1-3-8-14)17-16(24)22(19(27)28-17)10-12-5-4-6-13(9-12)18(25)26/h1-9,17H,10-11H2,(H2,20,23)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.427 g/mol  logS: -4.85945  SlogP: 2.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217693  Sterimol/B1: 3.42208  Sterimol/B2: 4.70641  Sterimol/B3: 6.25763
  Sterimol/B4: 6.46354  Sterimol/L: 14.7917 
 
 Surface and Volume Properties
  Accessible surface: 598.309  Positive charged surface: 316.664  Negative charged surface: 281.645  Volume: 347.5
  Hydrophobic surface: 316.534  Hydrophilic surface: 281.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00861576
CHEMDIV-ZINC01018911