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ACROSORGANICS-ZINC03954176

 MMsINC code: MMs00016414
Type: Neutral
Formula: C19H13N3O7S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2cc3c(cc(S(O)(=O)=O)cc3)cc2)c(O)c2ncccc
12
InChI:   InChI=1/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.459 g/mol  logS: -5.48229  SlogP: 2.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00765745  Sterimol/B1: 2.68125  Sterimol/B2: 3.16001  Sterimol/B3: 3.86922
  Sterimol/B4: 6.60838  Sterimol/L: 20.4847 
 
 Surface and Volume Properties
  Accessible surface: 664.404  Positive charged surface: 299.649  Negative charged surface: 348.148  Volume: 354.5
  Hydrophobic surface: 370.577  Hydrophilic surface: 293.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00016415
ACROSORGANICS-ZINC03954176