MMsINC Database Search


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MMsINC code: MMs01727189

Type: Neutral
Formula: C₁₆H₁₅F₂N₃O₄S

SMILES:

S(=O)(Cc1nccc(OC)c1OC)c1[nH]c2cc(OC(F)F)ccc2n1

InChI:

InChI=1/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.081 kcal/mol

Physical Properties
Molecular Weight: 383.375 g/mol	logS: -3.59418	SlogP: 3.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0223706	Sterimol/B1: 2.72453	Sterimol/B2: 3.54554	Sterimol/B3: 4.10615
Sterimol/B4: 5.40487	Sterimol/L: 19.5751

Surface and Volume Properties
Accessible surface: 608.744	Positive charged surface: 405.632	Negative charged surface: 203.112	Volume: 314.375
Hydrophobic surface: 412.866	Hydrophilic surface: 195.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.