MMsINC Database Search


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MMsINC code: MMs02904541

Type: Ionized
Formula: C₁₀H₈ClO₂S-

SMILES:

Clc1cc(C(=O)[O-])c(SCC=C)cc1

InChI:

InChI=1/C10H9ClO2S/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h2-4,6H,1,5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1494 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -3.86665	SlogP: 1.9816	Reactive groups: 0

Topological Properties
Globularity: 0.04581	Sterimol/B1: 2.69633	Sterimol/B2: 3.73217	Sterimol/B3: 4.15928
Sterimol/B4: 4.71056	Sterimol/L: 13.8374

Surface and Volume Properties
Accessible surface: 419.824	Positive charged surface: 161.975	Negative charged surface: 257.849	Volume: 199.375
Hydrophobic surface: 259.632	Hydrophilic surface: 160.192

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:

MMs02904540
PUBCHEM-ZINC02584163