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PUBCHEM-ZINC04809173

 MMsINC code: MMs03173841
Type: Neutral
Formula: C15H16N10O2S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N=Nc2c(nc(nc2N)N)N)cc1
InChI:   InChI=1/C15H16N10O2S/c1-8-6-7-19-15(20-8)25-28(26,27)10-4-2-9(3-5-10)23-24-11-12(16)21-14(18)22-13(11)17/h2-7H,1H3,(H,19,20,25)(H6,16,17,18,21,22)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.20377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.427 g/mol  logS: -4.04727  SlogP: 1.53782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107019  Sterimol/B1: 2.41258  Sterimol/B2: 3.3561  Sterimol/B3: 5.14888
  Sterimol/B4: 8.74106  Sterimol/L: 18.0061 
 
 Surface and Volume Properties
  Accessible surface: 643.161  Positive charged surface: 412.017  Negative charged surface: 231.144  Volume: 334.5
  Hydrophobic surface: 295.705  Hydrophilic surface: 347.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules: no related molecules available.