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PUBCHEM-ZINC02910233

 MMsINC code: MMs02957884
Type: Neutral
Formula: C26H22N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C)=C/c2cccc
c2)cc1
InChI:   InChI=1/C26H22N4O4S2/c1-18-7-9-20(10-8-18)24(31)29-23(17-19-5-3-2-4-6-19)25(32)28-21-11-13-22(14-12-21)36(33,34)30-26-27-15-16-35-26/h2-17H,1H3,(H,27,30)(H,28,32)(H,29,31)/b23-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.618 g/mol  logS: -7.47384  SlogP: 4.66192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10537  Sterimol/B1: 3.39339  Sterimol/B2: 5.042  Sterimol/B3: 5.12743
  Sterimol/B4: 10.4381  Sterimol/L: 18.6153 
 
 Surface and Volume Properties
  Accessible surface: 772.169  Positive charged surface: 425.866  Negative charged surface: 346.304  Volume: 456.625
  Hydrophobic surface: 607.734  Hydrophilic surface: 164.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.