MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03115858

Type: Neutral
Formula: C₁₆H₁₁NO₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2cc(ccc2C)C(O)=O)\C(=O)NC1=O

InChI:

InChI=1/C16H11NO5S/c1-8-2-3-9(15(19)20)6-11(8)12-5-4-10(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5501 kcal/mol

Physical Properties
Molecular Weight: 329.332 g/mol	logS: -5.68073	SlogP: 3.27712	Reactive groups: 0

Topological Properties
Globularity: 0.109343	Sterimol/B1: 2.50226	Sterimol/B2: 2.7315	Sterimol/B3: 5.46676
Sterimol/B4: 6.68617	Sterimol/L: 15.9602

Surface and Volume Properties
Accessible surface: 531.839	Positive charged surface: 268.7	Negative charged surface: 263.139	Volume: 278.75
Hydrophobic surface: 276.748	Hydrophilic surface: 255.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03115859
PUBCHEM-ZINC04350102