MMsINC Database Search


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

MMsINC code: MMs02796447

Type: Neutral
Formula: C₁₂H₁₁ClO₄S

SMILES:

Clc1ccc(OC(=O)CC2C=CS(=O)(=O)C2)cc1

InChI:

InChI=1/C12H11ClO4S/c13-10-1-3-11(4-2-10)17-12(14)7-9-5-6-18(15,16)8-9/h1-6,9H,7-8H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6988 kcal/mol

Physical Properties
Molecular Weight: 286.735 g/mol	logS: -2.63631	SlogP: 2.1938	Reactive groups: 0

Topological Properties
Globularity: 0.075274	Sterimol/B1: 2.37391	Sterimol/B2: 3.38597	Sterimol/B3: 3.49438
Sterimol/B4: 5.17849	Sterimol/L: 16.003

Surface and Volume Properties
Accessible surface: 479.88	Positive charged surface: 213.089	Negative charged surface: 266.791	Volume: 235.25
Hydrophobic surface: 367.105	Hydrophilic surface: 112.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.