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IFLAB-ZINC04088545

 MMsINC code: MMs02015677
Type: Neutral
Formula: C17H16N4O4S2
SMILES:   s1c2cc(ccc2nc1)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C17H16N4O4S2/c1-21(2)27(24,25)13-6-3-11(4-7-13)16(22)19-20-17(23)12-5-8-14-15(9-12)26-10-18-14/h3-10H,1-2H3,(H,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=81.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.471 g/mol  logS: -4.18207  SlogP: 1.6214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219919  Sterimol/B1: 2.38797  Sterimol/B2: 2.86034  Sterimol/B3: 4.54574
  Sterimol/B4: 6.17007  Sterimol/L: 21.4649 
 
 Surface and Volume Properties
  Accessible surface: 638.894  Positive charged surface: 352.339  Negative charged surface: 286.555  Volume: 341.625
  Hydrophobic surface: 431.373  Hydrophilic surface: 207.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.