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PUBCHEM-ZINC06093328

 MMsINC code: MMs03539568
Type: Neutral
Formula: C23H20N6O4S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(cc1)-c1oc(cc1)\C=N\NC(=S)Nc1ccccc1
OC
InChI:   InChI=1/C23H20N6O4S2/c1-32-21-6-3-2-5-19(21)27-23(34)28-26-15-17-9-12-20(33-17)16-7-10-18(11-8-16)35(30,31)29-22-24-13-4-14-25-22/h2-15H,1H3,(H,24,25,29)(H2,27,28,34)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.583 g/mol  logS: -7.83397  SlogP: 3.8665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699397  Sterimol/B1: 2.31329  Sterimol/B2: 2.55621  Sterimol/B3: 6.78618
  Sterimol/B4: 9.58596  Sterimol/L: 19.6241 
 
 Surface and Volume Properties
  Accessible surface: 810.321  Positive charged surface: 487.492  Negative charged surface: 322.829  Volume: 438.5
  Hydrophobic surface: 561.654  Hydrophilic surface: 248.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.