MMsINC Database Search


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MMsINC code: MMs01014554

Type: Ionized
Formula: C₁₁H₉O₃S-

SMILES:

S1CCOC(c2ccccc2)=C1C(=O)[O-]

InChI:

InChI=1/C11H10O3S/c12-11(13)10-9(14-6-7-15-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6381 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -3.41323	SlogP: 0.8685	Reactive groups: 0

Topological Properties
Globularity: 0.152953	Sterimol/B1: 3.00854	Sterimol/B2: 3.18461	Sterimol/B3: 4.1052
Sterimol/B4: 5.52945	Sterimol/L: 12.1926

Surface and Volume Properties
Accessible surface: 406.96	Positive charged surface: 213.14	Negative charged surface: 193.819	Volume: 197.25
Hydrophobic surface: 283.38	Hydrophilic surface: 123.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01014553
CHEMDIV-ZINC06751551