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CHEMDIV-ZINC04885189

 MMsINC code: MMs00961143
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S(=O)(=O)(Nc1cc(nc2c1cccc2)C)c1cc2N(C)C(=O)C(=O)N(c2cc1)C
InChI:   InChI=1/C20H18N4O4S/c1-12-10-16(14-6-4-5-7-15(14)21-12)22-29(27,28)13-8-9-17-18(11-13)24(3)20(26)19(25)23(17)2/h4-11H,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -4.28969  SlogP: 2.28322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279649  Sterimol/B1: 1.969  Sterimol/B2: 4.98278  Sterimol/B3: 5.54097
  Sterimol/B4: 8.69915  Sterimol/L: 13.2703 
 
 Surface and Volume Properties
  Accessible surface: 597.319  Positive charged surface: 342.938  Negative charged surface: 250.32  Volume: 356.875
  Hydrophobic surface: 424.907  Hydrophilic surface: 172.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.