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MMsINC code: MMs01374786

Type: Ionized
Formula: C₁₅H₁₂F₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H13F3N2O3S/c16-15(17,18)12-3-1-2-11(8-12)14(21)20-9-10-4-6-13(7-5-10)24(19,22)23/h1-8H,9H2,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9197 kcal/mol

Physical Properties
Molecular Weight: 357.332 g/mol	logS: -4.60646	SlogP: 3.1849	Reactive groups: 0

Topological Properties
Globularity: 0.0482567	Sterimol/B1: 2.55103	Sterimol/B2: 3.56505	Sterimol/B3: 3.76808
Sterimol/B4: 6.22241	Sterimol/L: 17.8022

Surface and Volume Properties
Accessible surface: 564.594	Positive charged surface: 213.031	Negative charged surface: 351.563	Volume: 283.75
Hydrophobic surface: 308.819	Hydrophilic surface: 255.775

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:

MMs01374785
ENAMINE-ZINC03328158