MMsINC Database Search


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MMsINC code: MMs01365657

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₂S

SMILES:

S(C(F)F)c1ccc(NC(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C17H13F2N3O2S/c18-17(19)25-12-7-5-11(6-8-12)22-15(23)9-24-16-13-3-1-2-4-14(13)20-10-21-16/h1-8,10,17H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8518 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -5.59776	SlogP: 4.3819	Reactive groups: 0

Topological Properties
Globularity: 0.0153647	Sterimol/B1: 2.36166	Sterimol/B2: 2.51353	Sterimol/B3: 3.66338
Sterimol/B4: 7.28417	Sterimol/L: 18.3766

Surface and Volume Properties
Accessible surface: 594.174	Positive charged surface: 315.847	Negative charged surface: 273.137	Volume: 305.625
Hydrophobic surface: 363.145	Hydrophilic surface: 231.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.