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PUBCHEM-ZINC00994501

 MMsINC code: MMs02752008
Type: Neutral
Formula: C26H20N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2C)cc1
InChI:   InChI=1/C26H20N4O3S2/c1-17-6-2-3-7-20(17)24-16-22(21-8-4-5-9-23(21)29-24)25(31)28-18-10-12-19(13-11-18)35(32,33)30-26-27-14-15-34-26/h2-16H,1H3,(H,27,30)(H,28,31)

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Potential Energy
Epot(MMFF94)=119.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.603 g/mol  logS: -7.94572  SlogP: 5.71982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385079  Sterimol/B1: 2.41654  Sterimol/B2: 4.85657  Sterimol/B3: 5.72791
  Sterimol/B4: 8.20426  Sterimol/L: 17.8566 
 
 Surface and Volume Properties
  Accessible surface: 753.206  Positive charged surface: 393.903  Negative charged surface: 350.734  Volume: 442
  Hydrophobic surface: 599.566  Hydrophilic surface: 153.64
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.