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ASINEX-ZINC00304472

 MMsINC code: MMs00114708
Type: Ionized
Formula: C14H13N2O3S-
SMILES:   S(C(CC)C(=O)[O-])C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C14H14N2O3S/c1-2-11(13(18)19)20-14-15-10(8-12(17)16-14)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,18,19)(H,15,16,17)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -4.56641  SlogP: 0.775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647894  Sterimol/B1: 2.44447  Sterimol/B2: 2.5849  Sterimol/B3: 4.65037
  Sterimol/B4: 8.26611  Sterimol/L: 13.7633 
 
 Surface and Volume Properties
  Accessible surface: 504.336  Positive charged surface: 255.189  Negative charged surface: 249.147  Volume: 261.5
  Hydrophobic surface: 307.477  Hydrophilic surface: 196.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00114707
ASINEX-ZINC00304472