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IFLAB-ZINC01514350

 MMsINC code: MMs01985019
Type: Neutral
Formula: C20H20N4O4S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C20H20N4O4S2/c1-13(25)21-15-6-9-17-18(12-15)29-20(22-17)23-19(26)14-4-7-16(8-5-14)30(27,28)24-10-2-3-11-24/h4-9,12H,2-3,10-11H2,1H3,(H,21,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=69.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.536 g/mol  logS: -5.31711  SlogP: 3.2915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347362  Sterimol/B1: 2.67194  Sterimol/B2: 3.9396  Sterimol/B3: 4.54928
  Sterimol/B4: 5.46708  Sterimol/L: 22.3647 
 
 Surface and Volume Properties
  Accessible surface: 700.388  Positive charged surface: 404.849  Negative charged surface: 295.539  Volume: 384.25
  Hydrophobic surface: 521.408  Hydrophilic surface: 178.98
 
 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.