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CHEMSTAR-ZINC02291655

 MMsINC code: MMs01080825
Type: Neutral
Formula: C18H20N8O2S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1
InChI:   InChI=1/C18H20N8O2S/c1-11-8-9-20-17(21-11)26-29(27,28)15-6-4-14(5-7-15)24-16(19)25-18-22-12(2)10-13(3)23-18/h4-10H,1-3H3,(H,20,21,26)(H3,19,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.18377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.478 g/mol  logS: -5.06402  SlogP: 2.45143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542055  Sterimol/B1: 2.21979  Sterimol/B2: 2.48879  Sterimol/B3: 5.54037
  Sterimol/B4: 9.03606  Sterimol/L: 16.94 
 
 Surface and Volume Properties
  Accessible surface: 688.872  Positive charged surface: 441.116  Negative charged surface: 247.757  Volume: 367.5
  Hydrophobic surface: 480.601  Hydrophilic surface: 208.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.