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IFLAB-ZINC02458575

MMsINC code: MMs01991398

Type: Neutral
Formula: C₉H₆O₃S

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)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6056 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 194.21 g/mol	logS: -3.12358	SlogP: 2.7063	Reactive groups: 0

Topological Properties
Globularity: 2.77376e-07	Sterimol/B1: 2.18021	Sterimol/B2: 2.18979	Sterimol/B3: 2.78745
Sterimol/B4: 4.66876	Sterimol/L: 12.5149

Surface and Volume Properties
Accessible surface: 366.517	Positive charged surface: 158.926	Negative charged surface: 207.591	Volume: 165.75
Hydrophobic surface: 261.462	Hydrophilic surface: 105.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01991399
IFLAB-ZINC02458575