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MMsINC code: MMs02772747

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₄S-

SMILES:

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

InChI:

InChI=1/C16H17ClN2O4S/c1-11-8-13(17)4-7-15(11)23-10-16(20)19-9-12-2-5-14(6-3-12)24(18,21)22/h2-8H,9-10H2,1H3,(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)=54.2105 kcal/mol

Physical Properties
Molecular Weight: 367.833 g/mol	logS: -4.52149	SlogP: 2.58162	Reactive groups: 0

Topological Properties
Globularity: 0.0358381	Sterimol/B1: 2.43148	Sterimol/B2: 3.58996	Sterimol/B3: 3.70895
Sterimol/B4: 6.83964	Sterimol/L: 19.8466

Surface and Volume Properties
Accessible surface: 624.363	Positive charged surface: 295.445	Negative charged surface: 328.918	Volume: 318.375
Hydrophobic surface: 461.386	Hydrophilic surface: 162.977

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02772746
PUBCHEM-ZINC01115241