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PUBCHEM-ZINC02521716

 MMsINC code: MMs02892907
Type: Neutral
Formula: C22H25N5OS
SMILES:   S=C(NCC)N\N=C\c1cn(nc1-c1ccc(OCCC)cc1)-c1ccccc1
InChI:   InChI=1/C22H25N5OS/c1-3-14-28-20-12-10-17(11-13-20)21-18(15-24-25-22(29)23-4-2)16-27(26-21)19-8-6-5-7-9-19/h5-13,15-16H,3-4,14H2,1-2H3,(H2,23,25,29)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -6.1022  SlogP: 4.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180233  Sterimol/B1: 2.56012  Sterimol/B2: 3.77668  Sterimol/B3: 6.8219
  Sterimol/B4: 9.43496  Sterimol/L: 19.2178 
 
 Surface and Volume Properties
  Accessible surface: 761.988  Positive charged surface: 448.082  Negative charged surface: 313.905  Volume: 406.5
  Hydrophobic surface: 554.952  Hydrophilic surface: 207.036
 
 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.