MMsINC Database Search


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MMsINC code: MMs01381196

Type: Ionized
Formula: C₁₄H₁₂FN₂O₃S-

SMILES:

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

InChI:

InChI=1/C14H13FN2O3S/c15-12-3-1-2-11(8-12)14(18)17-9-10-4-6-13(7-5-10)21(16,19)20/h1-8H,9H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5539 kcal/mol

Physical Properties
Molecular Weight: 307.325 g/mol	logS: -3.84489	SlogP: 1.9937	Reactive groups: 0

Topological Properties
Globularity: 0.0585376	Sterimol/B1: 3.12023	Sterimol/B2: 4.14819	Sterimol/B3: 4.28678
Sterimol/B4: 4.63909	Sterimol/L: 16.647

Surface and Volume Properties
Accessible surface: 523.284	Positive charged surface: 232.373	Negative charged surface: 290.911	Volume: 261
Hydrophobic surface: 369.488	Hydrophilic surface: 153.796

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:

MMs01381195
ENAMINE-ZINC03338076