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NCID-ZINC04809330

 MMsINC code: MMs02409336
Type: Neutral
Formula: C15H11N9O2S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(N=NSc2ncnc3[nH]cnc23)cc1
InChI:   InChI=1/C15H11N9O2S2/c25-28(26,23-15-16-6-1-7-17-15)11-4-2-10(3-5-11)22-24-27-14-12-13(19-8-18-12)20-9-21-14/h1-9H,(H,16,17,23)(H,18,19,20,21)/b24-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.446 g/mol  logS: -5.94624  SlogP: 2.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745523  Sterimol/B1: 2.46484  Sterimol/B2: 3.84776  Sterimol/B3: 4.1157
  Sterimol/B4: 8.66024  Sterimol/L: 14.93 
 
 Surface and Volume Properties
  Accessible surface: 632.518  Positive charged surface: 379.523  Negative charged surface: 252.996  Volume: 331.75
  Hydrophobic surface: 402.223  Hydrophilic surface: 230.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  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.