MMsINC Database Search


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MMsINC code: MMs01238564

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1

InChI:

InChI=1/C18H21ClN2O4S/c1-13(2)21-26(23,24)17-9-7-16(8-10-17)25-12-18(22)20-11-14-3-5-15(19)6-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2258 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.60242	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0436577	Sterimol/B1: 2.51105	Sterimol/B2: 3.31515	Sterimol/B3: 4.44354
Sterimol/B4: 7.10111	Sterimol/L: 20.1032

Surface and Volume Properties
Accessible surface: 667.504	Positive charged surface: 354.478	Negative charged surface: 313.026	Volume: 353.5
Hydrophobic surface: 485.693	Hydrophilic surface: 181.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.