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IBS-ZINC05047318

 MMsINC code: MMs01917546
Type: Ionized
Formula: C18H14N3O5S-
SMILES:   S(\C(=C/c1oc(cc1)-c1ccccc1C(OC)=O)\C(=O)[O-])c1[nH]nc(n1)C
InChI:   InChI=1/C18H15N3O5S/c1-10-19-18(21-20-10)27-15(16(22)23)9-11-7-8-14(26-11)12-5-3-4-6-13(12)17(24)25-2/h3-9H,1-2H3,(H,22,23)(H,19,20,21)/p-1/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -6.72285  SlogP: 2.04282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117029  Sterimol/B1: 3.18972  Sterimol/B2: 4.09058  Sterimol/B3: 5.49569
  Sterimol/B4: 6.06056  Sterimol/L: 16.8449 
 
 Surface and Volume Properties
  Accessible surface: 607.098  Positive charged surface: 309.14  Negative charged surface: 297.958  Volume: 333.75
  Hydrophobic surface: 455.963  Hydrophilic surface: 151.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01917545
IBS-ZINC05047318