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PUBCHEM-ZINC03483949

 MMsINC code: MMs03015118
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nnc(n1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-17-10-9-11-18(2)26(17)21(28)16-29-23-25-24-22(19-12-5-3-6-13-19)27(23)20-14-7-4-8-15-20/h3-8,12-15,17-18H,9-11,16H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -7.4852  SlogP: 4.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434335  Sterimol/B1: 2.24707  Sterimol/B2: 4.09617  Sterimol/B3: 5.2518
  Sterimol/B4: 7.59744  Sterimol/L: 18.3925 
 
 Surface and Volume Properties
  Accessible surface: 680.356  Positive charged surface: 415.132  Negative charged surface: 265.223  Volume: 398
  Hydrophobic surface: 561.063  Hydrophilic surface: 119.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.