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CHEMDIV-ZINC06752357

 MMsINC code: MMs01015539
Type: Tautomer
Formula: C18H20N4OS
SMILES:   S(C(CC)C(=O)NCc1ccc(cc1)C)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C18H20N4OS/c1-3-16(17(23)20-10-13-6-4-12(2)5-7-13)24-18-21-14-8-9-19-11-15(14)22-18/h4-9,11,16,19H,3,10H2,1-2H3,(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.11295  SlogP: 3.67142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658854  Sterimol/B1: 2.4154  Sterimol/B2: 2.46833  Sterimol/B3: 5.14376
  Sterimol/B4: 10.4164  Sterimol/L: 16.5834 
 
 Surface and Volume Properties
  Accessible surface: 615.769  Positive charged surface: 358.051  Negative charged surface: 257.718  Volume: 329.125
  Hydrophobic surface: 481.597  Hydrophilic surface: 134.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01015538
CHEMDIV-ZINC06752357