MMsINC Database Search


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MMsINC code: MMs02295477

Type: Ionized
Formula: C₁₀H₉O₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3022 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -3.13236	SlogP: 1.3282	Reactive groups: 0

Topological Properties
Globularity: 0.0405288	Sterimol/B1: 2.35918	Sterimol/B2: 3.59221	Sterimol/B3: 3.75388
Sterimol/B4: 5.48827	Sterimol/L: 12.6067

Surface and Volume Properties
Accessible surface: 390.608	Positive charged surface: 182.876	Negative charged surface: 207.732	Volume: 183.5
Hydrophobic surface: 231.845	Hydrophilic surface: 158.763

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

search links for this molecule:

Parent related molecule:

MMs02295476
NCID-ZINC01657326