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IBS-ZINC02217771

 MMsINC code: MMs01806160
Type: Ionized
Formula: C14H10N2O5S-2
SMILES:   S(\C(=C\c1ccc(cc1)C(=O)[O-])\C(=O)[O-])C1=NC(=O)CCN1
InChI:   InChI=1/C14H12N2O5S/c17-11-5-6-15-14(16-11)22-10(13(20)21)7-8-1-3-9(4-2-8)12(18)19/h1-4,7H,5-6H2,(H,18,19)(H,20,21)(H,15,16,17)/p-2/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.309 g/mol  logS: -4.1492  SlogP: -1.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792032  Sterimol/B1: 3.48341  Sterimol/B2: 3.52354  Sterimol/B3: 4.06655
  Sterimol/B4: 5.26904  Sterimol/L: 15.8103 
 
 Surface and Volume Properties
  Accessible surface: 518.954  Positive charged surface: 229.594  Negative charged surface: 289.36  Volume: 265
  Hydrophobic surface: 241.943  Hydrophilic surface: 277.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs01806159
IBS-ZINC02217771