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PUBCHEM-ZINC06273636

 MMsINC code: MMs03652404
Type: Neutral
Formula: C21H27N5OS
SMILES:   s1cc(nc1-c1nccnc1)-c1n(CC(C)C)c(C)c(c1)C(=O)NCCCC
InChI:   InChI=1/C21H27N5OS/c1-5-6-7-24-20(27)16-10-19(26(15(16)4)12-14(2)3)18-13-28-21(25-18)17-11-22-8-9-23-17/h8-11,13-14H,5-7,12H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -3.32837  SlogP: 4.82932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358121  Sterimol/B1: 3.40826  Sterimol/B2: 3.75072  Sterimol/B3: 7.42629
  Sterimol/B4: 8.12158  Sterimol/L: 16.9531 
 
 Surface and Volume Properties
  Accessible surface: 708.235  Positive charged surface: 492.409  Negative charged surface: 215.826  Volume: 394.125
  Hydrophobic surface: 545.576  Hydrophilic surface: 162.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.