MMsINC Database Search


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MMsINC code: MMs01991431

Type: Ionized
Formula: C₁₁H₈NO₃S-

SMILES:

s1c(ccc1C(=O)[O-])C1=CNC(=O)C=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2246 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.98767	SlogP: 0.5286	Reactive groups: 0

Topological Properties
Globularity: 0.109519	Sterimol/B1: 2.24925	Sterimol/B2: 3.88771	Sterimol/B3: 3.9534
Sterimol/B4: 6.23258	Sterimol/L: 13.652

Surface and Volume Properties
Accessible surface: 420.888	Positive charged surface: 186.693	Negative charged surface: 234.195	Volume: 201.75
Hydrophobic surface: 246.091	Hydrophilic surface: 174.797

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:

MMs01991430
IFLAB-ZINC02458611