MMsINC Database Search


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

MMsINC code: MMs01294159

Type: Neutral
Formula: C₁₇H₂₀ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)cc(C(C)(C)C)c1O

InChI:

InChI=1/C17H20ClNO3S/c1-11-5-7-13(8-6-11)23(21,22)19-12-9-14(17(2,3)4)16(20)15(18)10-12/h5-10,19-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2722 kcal/mol

Physical Properties
Molecular Weight: 353.87 g/mol	logS: -5.59911	SlogP: 4.45232	Reactive groups: 0

Topological Properties
Globularity: 0.208728	Sterimol/B1: 2.13646	Sterimol/B2: 3.70345	Sterimol/B3: 4.66322
Sterimol/B4: 7.88374	Sterimol/L: 12.5857

Surface and Volume Properties
Accessible surface: 545.456	Positive charged surface: 286.339	Negative charged surface: 259.117	Volume: 319.625
Hydrophobic surface: 388.492	Hydrophilic surface: 156.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.