MMsINC Database Search


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MMsINC code: MMs00094408

Type: Neutral
Formula: C₁₄H₁₃FN₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C14H13FN2O3S/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(8-2-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9941 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.8205	SlogP: 1.6695	Reactive groups: 0

Topological Properties
Globularity: 0.0505472	Sterimol/B1: 2.43342	Sterimol/B2: 3.55819	Sterimol/B3: 4.81829
Sterimol/B4: 5.14291	Sterimol/L: 16.9669

Surface and Volume Properties
Accessible surface: 525.805	Positive charged surface: 259.789	Negative charged surface: 266.016	Volume: 263.625
Hydrophobic surface: 348.172	Hydrophilic surface: 177.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00094409
ASINEX-ZINC00226545