MMsINC Database Search


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MMsINC code: MMs02148929

Type: Neutral
Formula: C₁₈H₁₃F₃N₄OS

SMILES:

S(c1ccccc1NC(=O)Nc1ccccc1)c1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C18H13F3N4OS/c19-18(20,21)15-10-11-22-17(25-15)27-14-9-5-4-8-13(14)24-16(26)23-12-6-2-1-3-7-12/h1-11H,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6375 kcal/mol

Physical Properties
Molecular Weight: 390.389 g/mol	logS: -6.81138	SlogP: 5.6021	Reactive groups: 0

Topological Properties
Globularity: 0.137399	Sterimol/B1: 3.37864	Sterimol/B2: 4.67351	Sterimol/B3: 5.48447
Sterimol/B4: 7.50787	Sterimol/L: 14.6009

Surface and Volume Properties
Accessible surface: 606.248	Positive charged surface: 285.401	Negative charged surface: 320.847	Volume: 327.25
Hydrophobic surface: 408.506	Hydrophilic surface: 197.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.