MMsINC Database Search


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MMsINC code: MMs01991421

Type: Ionized
Formula: C₁₁H₈NO₃S-

SMILES:

s1c(ccc1C(=O)[O-])-c1ccc(OC)nc1

InChI:

InChI=1/C11H9NO3S/c1-15-10-5-2-7(6-12-10)8-3-4-9(16-8)11(13)14/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9936 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.92008	SlogP: 1.1822	Reactive groups: 0

Topological Properties
Globularity: 0.0255774	Sterimol/B1: 2.5882	Sterimol/B2: 2.93161	Sterimol/B3: 3.06302
Sterimol/B4: 4.44667	Sterimol/L: 15.3786

Surface and Volume Properties
Accessible surface: 426.28	Positive charged surface: 231.847	Negative charged surface: 194.433	Volume: 204.75
Hydrophobic surface: 307.177	Hydrophilic surface: 119.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01991420
IFLAB-ZINC02458598