MMsINC Database Search


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MMsINC code: MMs00066080

Type: Ionized
Formula: C₁₁H₉O₃S-

SMILES:

s1cccc1C=1CCC(=O)C=1CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0475 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.07235	SlogP: 1.0046	Reactive groups: 1

Topological Properties
Globularity: 0.151891	Sterimol/B1: 2.81956	Sterimol/B2: 4.25306	Sterimol/B3: 4.37483
Sterimol/B4: 5.31161	Sterimol/L: 11.1447

Surface and Volume Properties
Accessible surface: 405.47	Positive charged surface: 184.114	Negative charged surface: 221.356	Volume: 196.125
Hydrophobic surface: 282.19	Hydrophilic surface: 123.28

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:

MMs00066079
ASINEX-ZINC00054522