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ASINEX-ZINC00623043

 MMsINC code: MMs00141951
Type: Neutral
Formula: C17H11N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C17H11N3O4S2/c21-15-13-3-1-2-4-14(13)16(22)20(15)11-5-7-12(8-6-11)26(23,24)19-17-18-9-10-25-17/h1-10H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -4.8918  SlogP: 2.7445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578333  Sterimol/B1: 3.74793  Sterimol/B2: 3.89443  Sterimol/B3: 4.01442
  Sterimol/B4: 6.22111  Sterimol/L: 16.2554 
 
 Surface and Volume Properties
  Accessible surface: 568.731  Positive charged surface: 275.081  Negative charged surface: 293.65  Volume: 310.625
  Hydrophobic surface: 384.219  Hydrophilic surface: 184.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.