MMsINC Database Search


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MMsINC code: MMs03075872

Type: Ionized
Formula: C₁₆H₁₃F₃NO₃S-

SMILES:

S=C(N(CC(=O)[O-])C)c1c2c(ccc1)c(C(F)(F)F)c(OC)cc2

InChI:

InChI=1/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.594 kcal/mol

Physical Properties
Molecular Weight: 356.344 g/mol	logS: -6.13802	SlogP: 2.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0685544	Sterimol/B1: 2.09677	Sterimol/B2: 3.94969	Sterimol/B3: 5.85888
Sterimol/B4: 6.41644	Sterimol/L: 15.7398

Surface and Volume Properties
Accessible surface: 535.061	Positive charged surface: 266.563	Negative charged surface: 262.186	Volume: 296.5
Hydrophobic surface: 310.244	Hydrophilic surface: 224.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03075871
PUBCHEM-ZINC03780343