MMsINC Database Search


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MMsINC code: MMs00348771

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1cc(C)c(N(S(=O)(=O)c2ccccc2)CC(=O)NCCOC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.36 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.33227	SlogP: 2.60632	Reactive groups: 0

Topological Properties
Globularity: 0.109781	Sterimol/B1: 2.51714	Sterimol/B2: 5.88578	Sterimol/B3: 6.33463
Sterimol/B4: 7.179	Sterimol/L: 16.6083

Surface and Volume Properties
Accessible surface: 629.713	Positive charged surface: 380.841	Negative charged surface: 248.872	Volume: 353.875
Hydrophobic surface: 540.508	Hydrophilic surface: 89.205

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.