MMsINC Database Search


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MMsINC code: MMs00623814

Type: Neutral
Formula: C₁₅H₁₁FN₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)c1cc(F)ccc1

InChI:

InChI=1/C15H11FN2O3S/c16-11-5-1-3-9(7-11)13(19)18-15(22)17-12-6-2-4-10(8-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.731 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -5.08274	SlogP: 2.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0207615	Sterimol/B1: 2.65926	Sterimol/B2: 2.78912	Sterimol/B3: 3.32898
Sterimol/B4: 6.19915	Sterimol/L: 16.7364

Surface and Volume Properties
Accessible surface: 521.302	Positive charged surface: 258.131	Negative charged surface: 263.171	Volume: 269.625
Hydrophobic surface: 321.164	Hydrophilic surface: 200.138

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00623815
CHEMBRIDGE-ZINC00463430