MMsINC Database Search


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MMsINC code: MMs03482857

Type: Ionized
Formula: C₁₃H₈ClO₂S-

SMILES:

Clc1sc(C(=O)[O-])c(c1)\C=C\c1ccccc1

InChI:

InChI=1/C13H9ClO2S/c14-11-8-10(12(17-11)13(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,15,16)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2946 kcal/mol

Physical Properties
Molecular Weight: 263.724 g/mol	logS: -5.02768	SlogP: 2.9354	Reactive groups: 0

Topological Properties
Globularity: 0.00921357	Sterimol/B1: 2.43353	Sterimol/B2: 2.46131	Sterimol/B3: 4.52424
Sterimol/B4: 5.07374	Sterimol/L: 14.1325

Surface and Volume Properties
Accessible surface: 461.489	Positive charged surface: 156.483	Negative charged surface: 305.007	Volume: 229.5
Hydrophobic surface: 380.545	Hydrophilic surface: 80.944

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:

MMs03482856
PUBCHEM-ZINC05998828