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PUBCHEM-ZINC03679286

 MMsINC code: MMs03040505
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H21N3O4S/c1-23(2)28(26,27)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.42937  SlogP: 2.20197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795226  Sterimol/B1: 3.67393  Sterimol/B2: 4.66182  Sterimol/B3: 5.77607
  Sterimol/B4: 6.6861  Sterimol/L: 16.1605 
 
 Surface and Volume Properties
  Accessible surface: 623.309  Positive charged surface: 383.23  Negative charged surface: 235.24  Volume: 357.375
  Hydrophobic surface: 441.714  Hydrophilic surface: 181.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.