MMsINC Database Search


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MMsINC code: MMs02356953

Type: Ionized
Formula: C₁₂H₉O₂S-

SMILES:

s1cc(Cc2ccccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C12H10O2S/c13-12(14)11-8-15-7-10(11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6352 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.07141	SlogP: 1.70237	Reactive groups: 0

Topological Properties
Globularity: 0.147126	Sterimol/B1: 3.59789	Sterimol/B2: 3.81869	Sterimol/B3: 4.27688
Sterimol/B4: 4.55249	Sterimol/L: 12.7897

Surface and Volume Properties
Accessible surface: 410.57	Positive charged surface: 178.543	Negative charged surface: 232.027	Volume: 202.25
Hydrophobic surface: 322.365	Hydrophilic surface: 88.205

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:

MMs02356952
NCID-ZINC01734672