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PUBCHEM-ZINC04538657

 MMsINC code: MMs03131319
Type: Neutral
Formula: C16H17N5O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1nnc(n1N)-c1occc1
InChI:   InChI=1/C16H17N5O2S/c1-11(12-6-3-2-4-7-12)18-14(22)10-24-16-20-19-15(21(16)17)13-8-5-9-23-13/h2-9,11H,10,17H2,1H3,(H,18,22)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.411 g/mol  logS: -6.10724  SlogP: 2.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251825  Sterimol/B1: 2.22704  Sterimol/B2: 2.34266  Sterimol/B3: 4.80138
  Sterimol/B4: 6.36435  Sterimol/L: 19.8711 
 
 Surface and Volume Properties
  Accessible surface: 619.563  Positive charged surface: 336.205  Negative charged surface: 283.358  Volume: 314
  Hydrophobic surface: 424.039  Hydrophilic surface: 195.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.