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ASINEX-ZINC02264125

 MMsINC code: MMs00266628
Type: Neutral
Formula: C15H15N3O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(OC)=O)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C15H15N3O4S/c1-9-7-12(19)18-15(16-9)23-8-13(20)17-11-5-3-10(4-6-11)14(21)22-2/h3-7H,8H2,1-2H3,(H,17,20)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -4.39876  SlogP: 1.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120999  Sterimol/B1: 2.25163  Sterimol/B2: 2.57007  Sterimol/B3: 3.23906
  Sterimol/B4: 6.23199  Sterimol/L: 19.443 
 
 Surface and Volume Properties
  Accessible surface: 587.217  Positive charged surface: 366.333  Negative charged surface: 220.883  Volume: 294.25
  Hydrophobic surface: 378.066  Hydrophilic surface: 209.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.