MMsINC Database Search


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MMsINC code: MMs00201069

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)NCCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C16H18ClNO4S/c1-21-15-8-3-12(11-16(15)22-2)9-10-18-23(19,20)14-6-4-13(17)5-7-14/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)=57.8519 kcal/mol

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

Topological Properties
Globularity: 0.143802	Sterimol/B1: 2.77473	Sterimol/B2: 4.46541	Sterimol/B3: 5.66557
Sterimol/B4: 5.716	Sterimol/L: 15.6985

Surface and Volume Properties
Accessible surface: 606.59	Positive charged surface: 355.275	Negative charged surface: 251.315	Volume: 312.375
Hydrophobic surface: 504.464	Hydrophilic surface: 102.126

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.