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MMsINC code: MMs02299283

Type: Ionized
Formula: C₁₀H₉O₂S-

SMILES:

S(\C=C\C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C10H10O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-7H,1H3,(H,11,12)/p-1/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0993 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.91606	SlogP: 1.6758	Reactive groups: 0

Topological Properties
Globularity: 0.0839725	Sterimol/B1: 2.42063	Sterimol/B2: 4.01142	Sterimol/B3: 4.46816
Sterimol/B4: 5.07589	Sterimol/L: 12.1115

Surface and Volume Properties
Accessible surface: 398.229	Positive charged surface: 183.886	Negative charged surface: 214.343	Volume: 183.375
Hydrophobic surface: 274.127	Hydrophilic surface: 124.102

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:

MMs02299282
NCID-ZINC01662523