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ASINEX-ZINC00259904

 MMsINC code: MMs00101610
Type: Ionized
Formula: C14H12N3O4S-
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1
InChI:   InChI=1/C14H13N3O4S/c18-11(5-6-12(19)20)16-10-3-1-9(2-4-10)13(21)17-14-15-7-8-22-14/h1-4,7-8H,5-6H2,(H,16,18)(H,19,20)(H,15,17,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -3.04846  SlogP: 0.864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115263  Sterimol/B1: 2.50384  Sterimol/B2: 2.59538  Sterimol/B3: 2.83138
  Sterimol/B4: 5.09352  Sterimol/L: 20.3785 
 
 Surface and Volume Properties
  Accessible surface: 552.831  Positive charged surface: 292.65  Negative charged surface: 260.181  Volume: 276.125
  Hydrophobic surface: 336.569  Hydrophilic surface: 216.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00101609
ASINEX-ZINC00259904