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MMsINC code: MMs00862996

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₄S-

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)C)cc1

InChI:

InChI=1/C16H17ClN2O4S/c1-10-9-12(17)3-8-15(10)23-11(2)16(20)19-13-4-6-14(7-5-13)24(18,21)22/h3-9,11H,1-2H3,(H3,18,19,20,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5586 kcal/mol

Physical Properties
Molecular Weight: 367.833 g/mol	logS: -4.90466	SlogP: 3.02602	Reactive groups: 0

Topological Properties
Globularity: 0.0439387	Sterimol/B1: 2.18962	Sterimol/B2: 3.86835	Sterimol/B3: 3.90377
Sterimol/B4: 6.50677	Sterimol/L: 19.4434

Surface and Volume Properties
Accessible surface: 604.611	Positive charged surface: 267.672	Negative charged surface: 336.938	Volume: 317.75
Hydrophobic surface: 446.938	Hydrophilic surface: 157.673

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:

MMs00862995
CHEMDIV-ZINC01117271