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MMsINC code: MMs03209677

Type: Ionized
Formula: C₁₅H₁₂ClFNO₄S-

SMILES:

Clc1cc(F)c(NS(=O)(=O)c2cc(cc(C)c2C)C(=O)[O-])cc1

InChI:

InChI=1/C15H13ClFNO4S/c1-8-5-10(15(19)20)6-14(9(8)2)23(21,22)18-13-4-3-11(16)7-12(13)17/h3-7,18H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1125 kcal/mol

Physical Properties
Molecular Weight: 356.781 g/mol	logS: -4.94023	SlogP: 2.26024	Reactive groups: 0

Topological Properties
Globularity: 0.318495	Sterimol/B1: 2.67282	Sterimol/B2: 3.29235	Sterimol/B3: 6.86206
Sterimol/B4: 7.51608	Sterimol/L: 12.8634

Surface and Volume Properties
Accessible surface: 521.43	Positive charged surface: 191.8	Negative charged surface: 329.629	Volume: 290.875
Hydrophobic surface: 358.848	Hydrophilic surface: 162.582

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

MMs03209676
PUBCHEM-ZINC05134693