MMsINC Database Search


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MMsINC code: MMs00415170

Type: Ionized
Formula: C₁₃H₁₀NO₆S-

SMILES:

S1\C(=C/c2cc(OC)c(OCC(=O)[O-])cc2)\C(=O)NC1=O

InChI:

InChI=1/C13H11NO6S/c1-19-9-4-7(2-3-8(9)20-6-11(15)16)5-10-12(17)14-13(18)21-10/h2-5H,6H2,1H3,(H,15,16)(H,14,17,18)/p-1/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8468 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -3.44771	SlogP: 0.1478	Reactive groups: 0

Topological Properties
Globularity: 0.0598089	Sterimol/B1: 2.17751	Sterimol/B2: 3.40853	Sterimol/B3: 3.86058
Sterimol/B4: 7.2078	Sterimol/L: 15.7446

Surface and Volume Properties
Accessible surface: 519.036	Positive charged surface: 280.668	Negative charged surface: 238.368	Volume: 253.75
Hydrophobic surface: 237.364	Hydrophilic surface: 281.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00415169
ASINEX-ZINC04966416