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IFLAB-ZINC00937599

 MMsINC code: MMs01980668
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C17H16N4O3S2/c22-16(12-5-7-18-8-6-12)20-17-19-14-4-3-13(11-15(14)25-17)26(23,24)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -3.84952  SlogP: 2.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546878  Sterimol/B1: 2.54379  Sterimol/B2: 3.56708  Sterimol/B3: 5.00451
  Sterimol/B4: 5.62085  Sterimol/L: 18.7956 
 
 Surface and Volume Properties
  Accessible surface: 616.545  Positive charged surface: 378.721  Negative charged surface: 237.824  Volume: 330.25
  Hydrophobic surface: 472.081  Hydrophilic surface: 144.464
 
 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.