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MMsINC code: MMs01238891

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₃S-

SMILES:

Clc1ccc(cc1)CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H17ClN2O3S/c17-14-5-1-13(2-6-14)11-16(20)19-10-9-12-3-7-15(8-4-12)23(18,21)22/h1-8H,9-11H2,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5481 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.40714	SlogP: 2.21294	Reactive groups: 0

Topological Properties
Globularity: 0.0603833	Sterimol/B1: 2.49381	Sterimol/B2: 3.90244	Sterimol/B3: 4.77407
Sterimol/B4: 5.36498	Sterimol/L: 19.5005

Surface and Volume Properties
Accessible surface: 598.359	Positive charged surface: 281.23	Negative charged surface: 317.13	Volume: 310
Hydrophobic surface: 452.757	Hydrophilic surface: 145.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01238890
ENAMINE-ZINC01183419