MMsINC Database Search


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MMsINC code: MMs02656981

Type: Ionized
Formula: C₁₃H₉O₂S₂-

SMILES:

S(Sc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H10O2S2/c14-13(15)11-8-4-5-9-12(11)17-16-10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2248 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -5.56379	SlogP: 2.8495	Reactive groups: 1

Topological Properties
Globularity: 0.175547	Sterimol/B1: 2.39317	Sterimol/B2: 4.26741	Sterimol/B3: 4.95091
Sterimol/B4: 5.62525	Sterimol/L: 11.5467

Surface and Volume Properties
Accessible surface: 447.323	Positive charged surface: 191.973	Negative charged surface: 255.35	Volume: 233.875
Hydrophobic surface: 381.564	Hydrophilic surface: 65.759

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:

MMs02656980
PUBCHEM-ZINC00332451