MMsINC Database Search


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MMsINC code: MMs00306415

Type: Neutral
Formula: C₁₆H₁₆FN₃O₄S

SMILES:

S(CC(=O)c1cc(F)ccc1OC)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C16H16FN3O4S/c1-3-24-15(22)11-7-19-16(20-14(11)18)25-8-12(21)10-6-9(17)4-5-13(10)23-2/h4-7H,3,8H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3723 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.09657	SlogP: 2.3582	Reactive groups: 0

Topological Properties
Globularity: 0.00610548	Sterimol/B1: 2.42054	Sterimol/B2: 2.53257	Sterimol/B3: 2.75124
Sterimol/B4: 8.20761	Sterimol/L: 18.5574

Surface and Volume Properties
Accessible surface: 617.554	Positive charged surface: 412.834	Negative charged surface: 204.72	Volume: 315
Hydrophobic surface: 401.156	Hydrophilic surface: 216.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.