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MMsINC code: MMs01475147

Type: Ionized
Formula: C₁₆H₁₁ClF₃N₂O₆S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(OCC(=O)Nc1ccc(OC(F)(F)F)cc1)=O

InChI:

InChI=1/C16H12ClF3N2O6S/c17-12-6-1-9(7-13(12)29(21,25)26)15(24)27-8-14(23)22-10-2-4-11(5-3-10)28-16(18,19)20/h1-7H,8H2,(H3,21,22,23,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0503 kcal/mol

Physical Properties
Molecular Weight: 451.785 g/mol	logS: -5.93766	SlogP: 3.4256	Reactive groups: 0

Topological Properties
Globularity: 0.00728909	Sterimol/B1: 3.11756	Sterimol/B2: 3.34634	Sterimol/B3: 3.47796
Sterimol/B4: 5.20703	Sterimol/L: 21.7712

Surface and Volume Properties
Accessible surface: 643.265	Positive charged surface: 228.672	Negative charged surface: 414.593	Volume: 336.5
Hydrophobic surface: 335.668	Hydrophilic surface: 307.597

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

MMs01475146
ENAMINE-ZINC03498146