MMsINC Database Search


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

MMsINC code: MMs03115859

Type: Ionized
Formula: C₁₆H₁₀NO₅S-

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)/p-1/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4226 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -5.94118	SlogP: 1.94242	Reactive groups: 0

Topological Properties
Globularity: 0.217624	Sterimol/B1: 2.38973	Sterimol/B2: 4.55063	Sterimol/B3: 5.06945
Sterimol/B4: 7.52996	Sterimol/L: 14.968

Surface and Volume Properties
Accessible surface: 531.953	Positive charged surface: 240.407	Negative charged surface: 291.546	Volume: 278.875
Hydrophobic surface: 275.769	Hydrophilic surface: 256.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03115858
PUBCHEM-ZINC04350102