MMsINC Database Search


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MMsINC code: MMs02295476

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S(CC=C)c1ccccc1C(O)=O

InChI:

InChI=1/C10H10O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-6H,1,7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3428 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.87191	SlogP: 2.6629	Reactive groups: 0

Topological Properties
Globularity: 0.0345216	Sterimol/B1: 2.35462	Sterimol/B2: 3.31588	Sterimol/B3: 4.50599
Sterimol/B4: 5.08122	Sterimol/L: 12.2612

Surface and Volume Properties
Accessible surface: 392.141	Positive charged surface: 212.942	Negative charged surface: 179.199	Volume: 184.25
Hydrophobic surface: 227.963	Hydrophilic surface: 164.178

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02295477
NCID-ZINC01657326