MMsINC Database Search


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

MMsINC code: MMs01340273

Type: Neutral
Formula: C₁₅H₁₃ClO₃S

SMILES:

ClCCC(=O)c1sc(cc1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C15H13ClO3S/c1-19-15(18)11-9-13(10-5-3-2-4-6-10)20-14(11)12(17)7-8-16/h2-6,9H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1117 kcal/mol

Physical Properties
Molecular Weight: 308.785 g/mol	logS: -4.92057	SlogP: 4.0133	Reactive groups: 1

Topological Properties
Globularity: 0.0160926	Sterimol/B1: 2.14444	Sterimol/B2: 2.33603	Sterimol/B3: 2.98332
Sterimol/B4: 10.5278	Sterimol/L: 14.958

Surface and Volume Properties
Accessible surface: 531.365	Positive charged surface: 279.921	Negative charged surface: 251.445	Volume: 274.25
Hydrophobic surface: 405.211	Hydrophilic surface: 126.154

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.