MMsINC Database Search


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MMsINC code: MMs00882972

Type: Ionized
Formula: C₁₃H₁₂F₃N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)Cn2nc(cc2C)C(F)(F)F)cc1

InChI:

InChI=1/C13H13F3N4O3S/c1-8-6-11(13(14,15)16)19-20(8)7-12(21)18-9-2-4-10(5-3-9)24(17,22)23/h2-6H,7H2,1H3,(H3,17,18,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6744 kcal/mol

Physical Properties
Molecular Weight: 361.324 g/mol	logS: -3.48522	SlogP: 2.39852	Reactive groups: 0

Topological Properties
Globularity: 0.0775696	Sterimol/B1: 2.48798	Sterimol/B2: 2.83929	Sterimol/B3: 5.00746
Sterimol/B4: 7.1464	Sterimol/L: 14.5004

Surface and Volume Properties
Accessible surface: 553.197	Positive charged surface: 217.095	Negative charged surface: 336.102	Volume: 279.75
Hydrophobic surface: 298.424	Hydrophilic surface: 254.773

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

MMs00882971
CHEMDIV-ZINC02503251