MMsINC Database Search


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MMsINC code: MMs01653854

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2)cc1

InChI:

InChI=1/C17H19ClN2O4S/c1-12-9-13(18)7-8-16(12)24-11-17(21)19-14-5-4-6-15(10-14)25(22,23)20(2)3/h4-10H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3736 kcal/mol

Physical Properties
Molecular Weight: 382.868 g/mol	logS: -4.24001	SlogP: 2.91622	Reactive groups: 0

Topological Properties
Globularity: 0.0208446	Sterimol/B1: 2.93303	Sterimol/B2: 3.20191	Sterimol/B3: 3.72439
Sterimol/B4: 6.79614	Sterimol/L: 19.9958

Surface and Volume Properties
Accessible surface: 633.803	Positive charged surface: 370.064	Negative charged surface: 263.74	Volume: 337.125
Hydrophobic surface: 528.357	Hydrophilic surface: 105.446

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.