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MMsINC code: MMs03016982

Type: Ionized
Formula: C₁₄H₁₀F₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCc1ccc(F)c(F)c1F

InChI:

InChI=1/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(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)=42.3577 kcal/mol

Physical Properties
Molecular Weight: 343.305 g/mol	logS: -4.43485	SlogP: 2.2719	Reactive groups: 0

Topological Properties
Globularity: 0.0821113	Sterimol/B1: 3.07376	Sterimol/B2: 3.59804	Sterimol/B3: 4.24138
Sterimol/B4: 5.66764	Sterimol/L: 16.0137

Surface and Volume Properties
Accessible surface: 531.927	Positive charged surface: 214.939	Negative charged surface: 316.988	Volume: 266.75
Hydrophobic surface: 380.766	Hydrophilic surface: 151.161

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

MMs03016981
PUBCHEM-ZINC03581208