MMsINC Database Search


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MMsINC code: MMs01359157

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(OCC(=O)NCc2ccccc2)=O)C)cc1

InChI:

InChI=1/C18H19ClN2O5S/c1-21(27(24,25)16-9-7-15(19)8-10-16)12-18(23)26-13-17(22)20-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4224 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.38137	SlogP: 2.0865	Reactive groups: 1

Topological Properties
Globularity: 0.0305874	Sterimol/B1: 2.05234	Sterimol/B2: 3.19098	Sterimol/B3: 4.28439
Sterimol/B4: 7.2916	Sterimol/L: 22.3458

Surface and Volume Properties
Accessible surface: 681.687	Positive charged surface: 366.52	Negative charged surface: 315.168	Volume: 358.375
Hydrophobic surface: 537.537	Hydrophilic surface: 144.15

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.