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CHEMDIV-ZINC03650505

 MMsINC code: MMs00913999
Type: Neutral
Formula: C21H24N4O6S2
SMILES:   s1c2N=CN(CC(=O)Nc3cc(ccc3OC)C)C(=O)c2c(S(=O)(=O)N2CCOCC2)c1C
InChI:   InChI=1/C21H24N4O6S2/c1-13-4-5-16(30-3)15(10-13)23-17(26)11-24-12-22-20-18(21(24)27)19(14(2)32-20)33(28,29)25-6-8-31-9-7-25/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.577 g/mol  logS: -4.98591  SlogP: 2.14874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124884  Sterimol/B1: 2.34526  Sterimol/B2: 2.99748  Sterimol/B3: 7.87993
  Sterimol/B4: 8.09277  Sterimol/L: 18.285 
 
 Surface and Volume Properties
  Accessible surface: 727.339  Positive charged surface: 493.366  Negative charged surface: 233.973  Volume: 421
  Hydrophobic surface: 582.456  Hydrophilic surface: 144.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.