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ENAMINE-ZINC03348797

 MMsINC code: MMs01388163
Type: Neutral
Formula: C18H16N4O4S
SMILES:   s1cc(nc1N1CCOCC1)C(=O)n1ncc(c1)C(=O)c1ccccc1O
InChI:   InChI=1/C18H16N4O4S/c23-15-4-2-1-3-13(15)16(24)12-9-19-22(10-12)17(25)14-11-27-18(20-14)21-5-7-26-8-6-21/h1-4,9-11,23H,5-8H2

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Potential Energy
Epot(MMFF94)=169.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -3.42418  SlogP: 1.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334455  Sterimol/B1: 2.42767  Sterimol/B2: 3.46191  Sterimol/B3: 4.83511
  Sterimol/B4: 5.58091  Sterimol/L: 19.3272 
 
 Surface and Volume Properties
  Accessible surface: 621.952  Positive charged surface: 381.454  Negative charged surface: 240.498  Volume: 334.75
  Hydrophobic surface: 440.932  Hydrophilic surface: 181.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.