MMsINC Database Search


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MMsINC code: MMs02747225

Type: Neutral
Formula: C₁₂H₁₀O₂S₂

SMILES:

s1cccc1SCc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3984 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -4.10859	SlogP: 4.005	Reactive groups: 0

Topological Properties
Globularity: 0.0616029	Sterimol/B1: 2.44427	Sterimol/B2: 3.60201	Sterimol/B3: 3.60949
Sterimol/B4: 7.04769	Sterimol/L: 14.0551

Surface and Volume Properties
Accessible surface: 448.44	Positive charged surface: 220.085	Negative charged surface: 228.355	Volume: 222.5
Hydrophobic surface: 340.117	Hydrophilic surface: 108.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02747226
PUBCHEM-ZINC00974402