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MMsINC code: MMs01312813

Type: Neutral
Formula: C₁₆H₁₆ClNO₅S

SMILES:

Clc1ccc(cc1)CC(NS(=O)(=O)c1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C16H16ClNO5S/c1-23-13-6-8-14(9-7-13)24(21,22)18-15(16(19)20)10-11-2-4-12(17)5-3-11/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.624 kcal/mol

Physical Properties
Molecular Weight: 369.825 g/mol	logS: -3.83274	SlogP: 2.32277	Reactive groups: 0

Topological Properties
Globularity: 0.114856	Sterimol/B1: 3.30212	Sterimol/B2: 3.5059	Sterimol/B3: 4.73356
Sterimol/B4: 5.80588	Sterimol/L: 17.3467

Surface and Volume Properties
Accessible surface: 568.747	Positive charged surface: 298.821	Negative charged surface: 269.926	Volume: 312.625
Hydrophobic surface: 426.807	Hydrophilic surface: 141.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01312814
ENAMINE-ZINC03220016