MMsINC Database Search


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MMsINC code: MMs00782136

Type: Neutral
Formula: C₁₇H₁₇F₂N₃OS

SMILES:

S=C(Nc1cc(F)cc(F)c1)N1CCN(CC1)c1ccccc1O

InChI:

InChI=1/C17H17F2N3OS/c18-12-9-13(19)11-14(10-12)20-17(24)22-7-5-21(6-8-22)15-3-1-2-4-16(15)23/h1-4,9-11,23H,5-8H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.394 kcal/mol

Physical Properties
Molecular Weight: 349.405 g/mol	logS: -4.87438	SlogP: 3.1894	Reactive groups: 0

Topological Properties
Globularity: 0.12673	Sterimol/B1: 2.48895	Sterimol/B2: 4.35777	Sterimol/B3: 5.02205
Sterimol/B4: 5.4205	Sterimol/L: 16.042

Surface and Volume Properties
Accessible surface: 565.058	Positive charged surface: 311.865	Negative charged surface: 253.193	Volume: 309.875
Hydrophobic surface: 430.499	Hydrophilic surface: 134.559

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