MMsINC Database Search


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MMsINC code: MMs02136011

Type: Ionized
Formula: C₁₂H₉O₂S₂-

SMILES:

s1cccc1SCc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8688 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -4.36904	SlogP: 2.6703	Reactive groups: 0

Topological Properties
Globularity: 0.0173166	Sterimol/B1: 2.47126	Sterimol/B2: 2.50002	Sterimol/B3: 3.45522
Sterimol/B4: 6.5927	Sterimol/L: 15.0013

Surface and Volume Properties
Accessible surface: 453.588	Positive charged surface: 180.73	Negative charged surface: 272.858	Volume: 223.25
Hydrophobic surface: 327.93	Hydrophilic surface: 125.658

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:

MMs02136010
MAYBRIDGE-ZINC00124714