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PUBCHEM-ZINC02680368

 MMsINC code: MMs02909543
Type: Neutral
Formula: C24H22N4O6S2
SMILES:   s1cc(nc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)-c1ccc(S(=O)(=O)N2CC
OCC2)cc1
InChI:   InChI=1/C24H22N4O6S2/c1-15(28-22(30)18-4-2-3-5-19(18)23(28)31)21(29)26-24-25-20(14-35-24)16-6-8-17(9-7-16)36(32,33)27-10-12-34-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,25,26,29)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.594 g/mol  logS: -6.32996  SlogP: 2.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313416  Sterimol/B1: 2.22426  Sterimol/B2: 3.15376  Sterimol/B3: 4.80086
  Sterimol/B4: 6.95376  Sterimol/L: 24.1446 
 
 Surface and Volume Properties
  Accessible surface: 778.668  Positive charged surface: 443.57  Negative charged surface: 335.098  Volume: 446.25
  Hydrophobic surface: 577.398  Hydrophilic surface: 201.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.