MMsINC Database Search


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MMsINC code: MMs02953150

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)NCc2ccc(OC)cc2)c(OC)cc1C

InChI:

InChI=1/C16H18ClNO4S/c1-11-8-15(22-3)16(9-14(11)17)23(19,20)18-10-12-4-6-13(21-2)7-5-12/h4-9,18H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5258 kcal/mol

Physical Properties
Molecular Weight: 355.842 g/mol	logS: -3.98628	SlogP: 3.41052	Reactive groups: 0

Topological Properties
Globularity: 0.0904838	Sterimol/B1: 3.12785	Sterimol/B2: 3.52084	Sterimol/B3: 5.63684
Sterimol/B4: 5.98452	Sterimol/L: 17.6416

Surface and Volume Properties
Accessible surface: 585.24	Positive charged surface: 336.306	Negative charged surface: 248.935	Volume: 313.5
Hydrophobic surface: 492.262	Hydrophilic surface: 92.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.