MMsINC Database Search


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MMsINC code: MMs01509699

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(ccc1)CNC(=O)c1cc(S(=O)(=O)N2CCCC2)c(OC)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-26-17-8-7-15(12-18(17)27(24,25)22-9-2-3-10-22)19(23)21-13-14-5-4-6-16(20)11-14/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1938 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.54952	SlogP: 3.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0782012	Sterimol/B1: 2.07255	Sterimol/B2: 4.36652	Sterimol/B3: 4.46511
Sterimol/B4: 7.46557	Sterimol/L: 18.6016

Surface and Volume Properties
Accessible surface: 660.096	Positive charged surface: 383.385	Negative charged surface: 276.712	Volume: 360.75
Hydrophobic surface: 555.606	Hydrophilic surface: 104.49

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.