MMsINC Database Search


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MMsINC code: MMs01719591

Type: Ionized
Formula: C₁₆H₁₄F₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H15F3N2O3S/c17-16(18,19)13-5-3-12(4-6-13)15(22)21-10-9-11-1-7-14(8-2-11)25(20,23)24/h1-8H,9-10H2,(H3,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7934 kcal/mol

Physical Properties
Molecular Weight: 371.359 g/mol	logS: -4.66793	SlogP: 2.96097	Reactive groups: 0

Topological Properties
Globularity: 0.0204515	Sterimol/B1: 2.45063	Sterimol/B2: 3.19896	Sterimol/B3: 3.23864
Sterimol/B4: 5.34227	Sterimol/L: 19.7213

Surface and Volume Properties
Accessible surface: 591.862	Positive charged surface: 239.795	Negative charged surface: 352.066	Volume: 305.625
Hydrophobic surface: 342.52	Hydrophilic surface: 249.342

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

search links for this molecule:

Parent related molecule:

MMs01719590
ENAMINE-ZINC07006540