MMsINC Database Search


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MMsINC code: MMs01350882

Type: Tautomer
Formula: C₁₄H₂₂FN₃S

SMILES:

S=C(Nc1ccccc1F)NCC(CN(C)C)(C)C

InChI:

InChI=1/C14H22FN3S/c1-14(2,10-18(3)4)9-16-13(19)17-12-8-6-5-7-11(12)15/h5-8H,9-10H2,1-4H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.429 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -3.44301	SlogP: 2.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0885554	Sterimol/B1: 2.26596	Sterimol/B2: 3.22832	Sterimol/B3: 4.83848
Sterimol/B4: 5.9348	Sterimol/L: 15.5629

Surface and Volume Properties
Accessible surface: 530.33	Positive charged surface: 356.32	Negative charged surface: 174.01	Volume: 280.75
Hydrophobic surface: 422.957	Hydrophilic surface: 107.373

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

search links for this molecule:

Parent related molecule:

MMs01350881
ENAMINE-ZINC03286773