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ASINEX-ZINC00825223

 MMsINC code: MMs00182620
Type: Neutral
Formula: C23H19N3O4S
SMILES:   S(=O)(=O)(NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C23H19N3O4S/c27-22(23(28,18-11-3-1-4-12-18)19-13-5-2-6-14-19)25-26-31(29,30)20-15-7-9-17-10-8-16-24-21(17)20/h1-16,26,28H,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.488 g/mol  logS: -5.71179  SlogP: 2.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154398  Sterimol/B1: 2.55333  Sterimol/B2: 3.57432  Sterimol/B3: 5.40334
  Sterimol/B4: 9.04508  Sterimol/L: 16.368 
 
 Surface and Volume Properties
  Accessible surface: 680.391  Positive charged surface: 354.595  Negative charged surface: 320.546  Volume: 385.5
  Hydrophobic surface: 554.59  Hydrophilic surface: 125.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.