MMsINC Database Search


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MMsINC code: MMs02773214

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)C)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H19ClN2O5S/c1-26-18(23)15-5-3-4-6-16(15)20-17(22)12-21(27(2,24)25)11-13-7-9-14(19)10-8-13/h3-10H,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)=81.1091 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.35493	SlogP: 2.7933	Reactive groups: 0

Topological Properties
Globularity: 0.0458644	Sterimol/B1: 2.03838	Sterimol/B2: 3.32951	Sterimol/B3: 3.95201
Sterimol/B4: 9.93212	Sterimol/L: 16.3211

Surface and Volume Properties
Accessible surface: 647.689	Positive charged surface: 355.201	Negative charged surface: 292.488	Volume: 356
Hydrophobic surface: 528.949	Hydrophilic surface: 118.74

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.