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ASINEX-ZINC04383944

 MMsINC code: MMs00328570
Type: Ionized
Formula: C16H17N2O3S-
SMILES:   S(C(CC)C(=O)[O-])C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C16H18N2O3S/c1-3-13(15(20)21)22-16-17-10(2)12(14(19)18-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,20,21)(H,17,18,19)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.78663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -4.64483  SlogP: 1.25057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460014  Sterimol/B1: 3.34308  Sterimol/B2: 3.53688  Sterimol/B3: 3.78272
  Sterimol/B4: 6.0489  Sterimol/L: 16.3721 
 
 Surface and Volume Properties
  Accessible surface: 541.565  Positive charged surface: 306.378  Negative charged surface: 235.187  Volume: 296.375
  Hydrophobic surface: 372.152  Hydrophilic surface: 169.413
 
 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:


MMs00328569
ASINEX-ZINC04383944