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PUBCHEM-ZINC06911879

 MMsINC code: MMs03901528
Type: Neutral
Formula: C19H18N4O3S
SMILES:   s1cc(nc1NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C)-c1ncccc1
InChI:   InChI=1/C19H18N4O3S/c1-11(23-17(25)12-6-2-3-7-13(12)18(23)26)16(24)22-19-21-15(10-27-19)14-8-4-5-9-20-14/h2-5,8-13H,6-7H2,1H3,(H,21,22,24)/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -3.02558  SlogP: 2.4833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324976  Sterimol/B1: 2.21796  Sterimol/B2: 2.36526  Sterimol/B3: 4.93964
  Sterimol/B4: 6.78696  Sterimol/L: 20.2691 
 
 Surface and Volume Properties
  Accessible surface: 622.645  Positive charged surface: 374.693  Negative charged surface: 247.952  Volume: 343.25
  Hydrophobic surface: 450.856  Hydrophilic surface: 171.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.