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IFLAB-ZINC02458575

MMsINC code: MMs01991399

Type: Ionized
Formula: C₉H₅O₃S-

SMILES:

s1c(ccc1C(=O)[O-])-c1occc1

InChI:

InChI=1/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1577 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -3.38403	SlogP: 1.3716	Reactive groups: 0

Topological Properties
Globularity: 6.22954e-08	Sterimol/B1: 2.18422	Sterimol/B2: 2.18578	Sterimol/B3: 3.19175
Sterimol/B4: 4.42513	Sterimol/L: 12.527

Surface and Volume Properties
Accessible surface: 364.418	Positive charged surface: 133.876	Negative charged surface: 230.542	Volume: 162.125
Hydrophobic surface: 265.882	Hydrophilic surface: 98.536

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

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Parent related molecule:

MMs01991398
IFLAB-ZINC02458575