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CHEMDIV-ZINC06752373

 MMsINC code: MMs01015571
Type: Tautomer
Formula: C19H22N4OS
SMILES:   S(C(CC)C(=O)Nc1c(cc(cc1C)C)C)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C19H22N4OS/c1-5-16(25-19-21-14-6-7-20-10-15(14)22-19)18(24)23-17-12(3)8-11(2)9-13(17)4/h6-10,16,20H,5H2,1-4H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.48985  SlogP: 4.34416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14528  Sterimol/B1: 2.4833  Sterimol/B2: 3.8548  Sterimol/B3: 4.58827
  Sterimol/B4: 10.2708  Sterimol/L: 15.176 
 
 Surface and Volume Properties
  Accessible surface: 604.159  Positive charged surface: 351.446  Negative charged surface: 252.713  Volume: 344.125
  Hydrophobic surface: 489.328  Hydrophilic surface: 114.831
 
 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:


MMs01015570
CHEMDIV-ZINC06752373