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MMsINC code: MMs02985001

Type: Neutral
Formula: C₁₆H₁₁FN₂O₃S

SMILES:

S=C1Nc2c(cc(F)cc2)C(=O)N1Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H11FN2O3S/c17-11-5-6-13-12(7-11)14(20)19(16(23)18-13)8-9-1-3-10(4-2-9)15(21)22/h1-7H,8H2,(H,18,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8567 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -5.09915	SlogP: 3.1431	Reactive groups: 0

Topological Properties
Globularity: 0.125469	Sterimol/B1: 3.8447	Sterimol/B2: 4.07956	Sterimol/B3: 4.16955
Sterimol/B4: 5.84931	Sterimol/L: 14.8139

Surface and Volume Properties
Accessible surface: 506.248	Positive charged surface: 247.064	Negative charged surface: 259.184	Volume: 279.625
Hydrophobic surface: 300.943	Hydrophilic surface: 205.305

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02985002
PUBCHEM-ZINC03043401