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MMsINC code: MMs03886966

Type: Ionized
Formula: C₁₆H₁₁ClFO₃S-

SMILES:

Clc1ccc(SC(CC(=O)c2ccc(F)cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H12ClFO3S/c17-11-3-7-13(8-4-11)22-15(16(20)21)9-14(19)10-1-5-12(18)6-2-10/h1-8,15H,9H2,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0762 kcal/mol

Physical Properties
Molecular Weight: 337.778 g/mol	logS: -5.67301	SlogP: 2.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0299971	Sterimol/B1: 2.53713	Sterimol/B2: 3.20072	Sterimol/B3: 4.01594
Sterimol/B4: 7.40442	Sterimol/L: 16.0726

Surface and Volume Properties
Accessible surface: 536.036	Positive charged surface: 209.706	Negative charged surface: 326.331	Volume: 287.125
Hydrophobic surface: 413.146	Hydrophilic surface: 122.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03886965
PUBCHEM-ZINC06882977