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IBS-ZINC01890103

 MMsINC code: MMs01779904
Type: Neutral
Formula: C16H17N7O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1
InChI:   InChI=1/C16H17N7O2S2/c1-10-9-11(2)20-15(19-10)22-14(17)21-12-3-5-13(6-4-12)27(24,25)23-16-18-7-8-26-16/h3-9H,1-2H3,(H,18,23)(H3,17,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.491 g/mol  logS: -4.7174  SlogP: 2.80951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980827  Sterimol/B1: 2.21641  Sterimol/B2: 4.60784  Sterimol/B3: 4.92322
  Sterimol/B4: 7.30768  Sterimol/L: 17.5257 
 
 Surface and Volume Properties
  Accessible surface: 626.365  Positive charged surface: 370.644  Negative charged surface: 255.721  Volume: 341.375
  Hydrophobic surface: 408.509  Hydrophilic surface: 217.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.