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CHEMDIV-ZINC06752362

 MMsINC code: MMs01015549
Type: Tautomer
Formula: C18H20N4O2S
SMILES:   S(C(CC)C(=O)Nc1ccccc1OCC)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C18H20N4O2S/c1-3-16(25-18-21-12-9-10-19-11-14(12)22-18)17(23)20-13-7-5-6-8-15(13)24-4-2/h5-11,16,19H,3-4H2,1-2H3,(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -5.07258  SlogP: 3.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312734  Sterimol/B1: 2.50551  Sterimol/B2: 3.45128  Sterimol/B3: 7.05522
  Sterimol/B4: 10.5341  Sterimol/L: 13.2822 
 
 Surface and Volume Properties
  Accessible surface: 620.422  Positive charged surface: 371.203  Negative charged surface: 249.219  Volume: 335.75
  Hydrophobic surface: 474.268  Hydrophilic surface: 146.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01015548
CHEMDIV-ZINC06752362