MMsINC Database Search


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MMsINC code: MMs02763265

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)NCCc2ccc(OC)cc2)ccc1OC

InChI:

InChI=1/C16H18ClNO4S/c1-21-13-5-3-12(4-6-13)9-10-18-23(19,20)14-7-8-16(22-2)15(17)11-14/h3-8,11,18H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7667 kcal/mol

Physical Properties
Molecular Weight: 355.842 g/mol	logS: -3.88728	SlogP: 2.87817	Reactive groups: 0

Topological Properties
Globularity: 0.0753196	Sterimol/B1: 2.50698	Sterimol/B2: 3.47953	Sterimol/B3: 4.76109
Sterimol/B4: 8.13472	Sterimol/L: 16.2794

Surface and Volume Properties
Accessible surface: 604.227	Positive charged surface: 355.273	Negative charged surface: 248.954	Volume: 312.875
Hydrophobic surface: 506.673	Hydrophilic surface: 97.554

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

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Ions/Tautomers related molecules: no related molecules available.