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MMsINC code: MMs00562528

Type: Ionized
Formula: C₁₈H₁₉ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)NC(CC(=O)[O-])c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C18H20ClNO5S/c1-12(2)25-15-7-3-13(4-8-15)17(11-18(21)22)20-26(23,24)16-9-5-14(19)6-10-16/h3-10,12,17,20H,11H2,1-2H3,(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0766 kcal/mol

Physical Properties
Molecular Weight: 396.871 g/mol	logS: -4.56806	SlogP: 2.3823	Reactive groups: 0

Topological Properties
Globularity: 0.0849421	Sterimol/B1: 3.54846	Sterimol/B2: 4.48326	Sterimol/B3: 4.58997
Sterimol/B4: 6.85142	Sterimol/L: 16.7686

Surface and Volume Properties
Accessible surface: 629.86	Positive charged surface: 309.868	Negative charged surface: 319.991	Volume: 347.375
Hydrophobic surface: 448.083	Hydrophilic surface: 181.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00562527
CHEMBLOCK-ZINC04618987