MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02122164

Type: Neutral
Formula: C₁₂H₉ClO₂S

SMILES:

Clc1ccc(cc1)-c1ccsc1C(OC)=O

InChI:

InChI=1/C12H9ClO2S/c1-15-12(14)11-10(6-7-16-11)8-2-4-9(13)5-3-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7101 kcal/mol

Physical Properties
Molecular Weight: 252.721 g/mol	logS: -4.73395	SlogP: 3.8551	Reactive groups: 0

Topological Properties
Globularity: 0.0912933	Sterimol/B1: 2.54011	Sterimol/B2: 2.92198	Sterimol/B3: 3.45256
Sterimol/B4: 7.8355	Sterimol/L: 12.6704

Surface and Volume Properties
Accessible surface: 444.097	Positive charged surface: 213.375	Negative charged surface: 230.722	Volume: 221.5
Hydrophobic surface: 419.797	Hydrophilic surface: 24.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.