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MMsINC code: MMs01271320

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₄S-

SMILES:

Clc1cc(C)c(OC(C(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)C)cc1

InChI:

InChI=1/C17H19ClN2O4S/c1-11-9-14(18)5-8-16(11)24-12(2)17(21)20-10-13-3-6-15(7-4-13)25(19,22)23/h3-9,12H,10H2,1-2H3,(H3,19,20,21,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6545 kcal/mol

Physical Properties
Molecular Weight: 381.86 g/mol	logS: -4.8487	SlogP: 2.97012	Reactive groups: 0

Topological Properties
Globularity: 0.0591567	Sterimol/B1: 2.30364	Sterimol/B2: 3.48955	Sterimol/B3: 4.46143
Sterimol/B4: 6.84592	Sterimol/L: 19.7955

Surface and Volume Properties
Accessible surface: 639.999	Positive charged surface: 299.691	Negative charged surface: 340.308	Volume: 335.875
Hydrophobic surface: 470.883	Hydrophilic surface: 169.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01271319
ENAMINE-ZINC02644765