MMsINC Database Search


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MMsINC code: MMs01191315

Type: Neutral
Formula: C₁₈H₁₇F₂N₃O₂S

SMILES:

S1CC(=O)N(CCC(=O)NCc2cccnc2)C1c1ccc(F)cc1F

InChI:

InChI=1/C18H17F2N3O2S/c19-13-3-4-14(15(20)8-13)18-23(17(25)11-26-18)7-5-16(24)22-10-12-2-1-6-21-9-12/h1-4,6,8-9,18H,5,7,10-11H2,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4881 kcal/mol

Physical Properties
Molecular Weight: 377.415 g/mol	logS: -3.60068	SlogP: 3.0022	Reactive groups: 0

Topological Properties
Globularity: 0.118303	Sterimol/B1: 2.7671	Sterimol/B2: 4.28335	Sterimol/B3: 5.06018
Sterimol/B4: 6.96886	Sterimol/L: 15.789

Surface and Volume Properties
Accessible surface: 599.146	Positive charged surface: 359.489	Negative charged surface: 239.657	Volume: 329
Hydrophobic surface: 461.831	Hydrophilic surface: 137.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.