MMsINC Database Search


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MMsINC code: MMs02927526

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1OC(F)F)c1nc(ccn1)-c1occc1

InChI:

InChI=1/C17H13F2N3O3S/c18-16(19)25-14-5-2-1-4-11(14)21-15(23)10-26-17-20-8-7-12(22-17)13-6-3-9-24-13/h1-9,16H,10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1874 kcal/mol

Physical Properties
Molecular Weight: 377.371 g/mol	logS: -6.00419	SlogP: 4.4887	Reactive groups: 0

Topological Properties
Globularity: 0.0106642	Sterimol/B1: 2.26162	Sterimol/B2: 2.54327	Sterimol/B3: 3.72374
Sterimol/B4: 7.23802	Sterimol/L: 19.6441

Surface and Volume Properties
Accessible surface: 615.274	Positive charged surface: 331.394	Negative charged surface: 283.88	Volume: 315.125
Hydrophobic surface: 423.381	Hydrophilic surface: 191.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.