MMsINC Database Search


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

MMsINC code: MMs00310283

Type: Neutral
Formula: C₁₁H₁₂ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12ClNO3S/c12-9-3-1-8(2-4-9)11(14)13-10-5-6-17(15,16)7-10/h1-4,10H,5-7H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2599 kcal/mol

Physical Properties
Molecular Weight: 273.74 g/mol	logS: -2.72708	SlogP: 1.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0647252	Sterimol/B1: 2.50617	Sterimol/B2: 2.98993	Sterimol/B3: 4.13664
Sterimol/B4: 5.13596	Sterimol/L: 15.0451

Surface and Volume Properties
Accessible surface: 462.859	Positive charged surface: 208.77	Negative charged surface: 254.089	Volume: 226.375
Hydrophobic surface: 352.652	Hydrophilic surface: 110.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.