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MMsINC code: MMs01392239

Type: Ionized
Formula: C₂₁H₁₈ClN₂O₄S-

SMILES:

Clc1ccccc1COc1ccccc1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C21H19ClN2O4S/c22-19-7-3-1-5-16(19)14-28-20-8-4-2-6-18(20)21(25)24-13-15-9-11-17(12-10-15)29(23,26)27/h1-12H,13-14H2,(H3,23,24,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4401 kcal/mol

Physical Properties
Molecular Weight: 429.904 g/mol	logS: -6.10248	SlogP: 4.3534	Reactive groups: 0

Topological Properties
Globularity: 0.0623659	Sterimol/B1: 2.85265	Sterimol/B2: 2.93178	Sterimol/B3: 5.37205
Sterimol/B4: 9.52869	Sterimol/L: 18.945

Surface and Volume Properties
Accessible surface: 693.886	Positive charged surface: 316.315	Negative charged surface: 377.572	Volume: 379.875
Hydrophobic surface: 546.644	Hydrophilic surface: 147.242

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

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

search links for this molecule:

Parent related molecule:

MMs01392238
ENAMINE-ZINC03355151