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IFLAB-ZINC00646746

 MMsINC code: MMs01979757
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC)CC)ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C17H18N4O3S2/c1-3-21(4-2)26(23,24)13-5-6-14-15(11-13)25-17(19-14)20-16(22)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -3.95156  SlogP: 2.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364671  Sterimol/B1: 2.39418  Sterimol/B2: 2.53819  Sterimol/B3: 5.34833
  Sterimol/B4: 6.29495  Sterimol/L: 19.2968 
 
 Surface and Volume Properties
  Accessible surface: 612.089  Positive charged surface: 366.605  Negative charged surface: 245.484  Volume: 342.375
  Hydrophobic surface: 432.649  Hydrophilic surface: 179.44
 
 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.