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CHEMDIV-ZINC04078109

 MMsINC code: MMs00925214
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1cc(ccc1)CC)C
InChI:   InChI=1/C17H18N4O3S2/c1-3-12-6-4-7-13(10-12)18-16(22)11-21(2)26(23,24)15-9-5-8-14-17(15)20-25-19-14/h4-10H,3,11H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.79376  SlogP: 2.51287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131039  Sterimol/B1: 3.12178  Sterimol/B2: 4.93926  Sterimol/B3: 5.87519
  Sterimol/B4: 5.96626  Sterimol/L: 14.5372 
 
 Surface and Volume Properties
  Accessible surface: 557.247  Positive charged surface: 355.252  Negative charged surface: 201.995  Volume: 337.125
  Hydrophobic surface: 398.283  Hydrophilic surface: 158.964
 
 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.