MMsINC Database Search


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MMsINC code: MMs01465712

Type: Neutral
Formula: C₁₈H₁₄F₂N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(OC(F)F)ccc2)cc1

InChI:

InChI=1/C18H14F2N4O4S/c19-17(20)28-14-4-1-3-12(11-14)16(25)23-13-5-7-15(8-6-13)29(26,27)24-18-21-9-2-10-22-18/h1-11,17H,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6607 kcal/mol

Physical Properties
Molecular Weight: 420.396 g/mol	logS: -4.65556	SlogP: 3.551	Reactive groups: 0

Topological Properties
Globularity: 0.0266537	Sterimol/B1: 3.02757	Sterimol/B2: 3.40164	Sterimol/B3: 3.73346
Sterimol/B4: 7.31452	Sterimol/L: 19.6758

Surface and Volume Properties
Accessible surface: 623.701	Positive charged surface: 330.547	Negative charged surface: 293.154	Volume: 340.875
Hydrophobic surface: 386.555	Hydrophilic surface: 237.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.