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PUBCHEM-ZINC02794006

 MMsINC code: MMs02928048
Type: Neutral
Formula: C16H19N5O3S
SMILES:   S(=O)(=O)(Nc1cn(nc1)Cc1cc(OC)ccc1)c1cnn(C)c1C
InChI:   InChI=1/C16H19N5O3S/c1-12-16(9-17-20(12)2)25(22,23)19-14-8-18-21(11-14)10-13-5-4-6-15(7-13)24-3/h4-9,11,19H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -1.83849  SlogP: 2.40832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121326  Sterimol/B1: 2.5024  Sterimol/B2: 4.78423  Sterimol/B3: 5.45064
  Sterimol/B4: 5.70162  Sterimol/L: 14.5656 
 
 Surface and Volume Properties
  Accessible surface: 554.357  Positive charged surface: 381.67  Negative charged surface: 172.687  Volume: 322.625
  Hydrophobic surface: 407.328  Hydrophilic surface: 147.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.