MMsINC Database Search


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

MMsINC code: MMs00895327

Type: Neutral
Formula: C₁₇H₁₈ClNO₄S

SMILES:

Clc1cc(ccc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C17H18ClNO4S/c1-12-3-8-16(15(18)11-12)19-17(20)9-10-24(21,22)14-6-4-13(23-2)5-7-14/h3-8,11H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0324 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -4.66251	SlogP: 3.45952	Reactive groups: 0

Topological Properties
Globularity: 0.0338729	Sterimol/B1: 2.45295	Sterimol/B2: 3.77938	Sterimol/B3: 3.93785
Sterimol/B4: 6.9297	Sterimol/L: 19.33

Surface and Volume Properties
Accessible surface: 619.289	Positive charged surface: 341.478	Negative charged surface: 277.811	Volume: 325.625
Hydrophobic surface: 517.18	Hydrophilic surface: 102.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.