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CHEMDIV-ZINC04955523

 MMsINC code: MMs00973052
Type: Neutral
Formula: C15H20N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(C)C)C)c1nc[nH]c1
InChI:   InChI=1/C15H20N4O3S/c1-11(2)12-4-6-13(7-5-12)18-14(20)9-19(3)23(21,22)15-8-16-10-17-15/h4-8,10-11H,9H2,1-3H3,(H,16,17)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.416 g/mol  logS: -3.71471  SlogP: 1.7923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882448  Sterimol/B1: 3.56584  Sterimol/B2: 3.95732  Sterimol/B3: 4.10323
  Sterimol/B4: 6.04238  Sterimol/L: 15.8986 
 
 Surface and Volume Properties
  Accessible surface: 577.609  Positive charged surface: 397.841  Negative charged surface: 179.768  Volume: 309.375
  Hydrophobic surface: 389.428  Hydrophilic surface: 188.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.