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PUBCHEM-ZINC05274239

 MMsINC code: MMs03229379
Type: Neutral
Formula: C22H21N5OS
SMILES:   S=C(NC(=O)c1cccnc1)NCCn1c2c(c3c1nc(cc3C)C)cccc2
InChI:   InChI=1/C22H21N5OS/c1-14-12-15(2)25-20-19(14)17-7-3-4-8-18(17)27(20)11-10-24-22(29)26-21(28)16-6-5-9-23-13-16/h3-9,12-13H,10-11H2,1-2H3,(H2,24,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.51 g/mol  logS: -6.80008  SlogP: 3.77224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392621  Sterimol/B1: 3.63323  Sterimol/B2: 4.08383  Sterimol/B3: 5.73964
  Sterimol/B4: 7.05079  Sterimol/L: 20.0016 
 
 Surface and Volume Properties
  Accessible surface: 694.743  Positive charged surface: 424.01  Negative charged surface: 258.81  Volume: 382.5
  Hydrophobic surface: 561.59  Hydrophilic surface: 133.153
 
 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.