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ASINEX-ZINC04903565

 MMsINC code: MMs00399950
Type: Neutral
Formula: C21H26N4OS
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H26N4OS/c1-13(2)25(14(3)4)20(26)12-27-19-9-7-16(11-22-19)21-23-17-8-6-15(5)10-18(17)24-21/h6-11,13-14H,12H2,1-5H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -6.4141  SlogP: 4.67082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236466  Sterimol/B1: 2.68944  Sterimol/B2: 3.62613  Sterimol/B3: 3.62685
  Sterimol/B4: 7.56682  Sterimol/L: 20.83 
 
 Surface and Volume Properties
  Accessible surface: 689.136  Positive charged surface: 431.329  Negative charged surface: 257.807  Volume: 383.625
  Hydrophobic surface: 518.499  Hydrophilic surface: 170.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.