MMsINC Database Search


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MMsINC code: MMs02162088

Type: Neutral
Formula: C₁₉H₂₉FN₂S

SMILES:

S=C(NC1CCCCCCCCCCC1)Nc1ccc(F)cc1

InChI:

InChI=1/C19H29FN2S/c20-16-12-14-18(15-13-16)22-19(23)21-17-10-8-6-4-2-1-3-5-7-9-11-17/h12-15,17H,1-11H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.902 kcal/mol

Physical Properties
Molecular Weight: 336.519 g/mol	logS: -7.50227	SlogP: 5.7854	Reactive groups: 0

Topological Properties
Globularity: 0.108632	Sterimol/B1: 3.08154	Sterimol/B2: 4.61265	Sterimol/B3: 5.16208
Sterimol/B4: 5.34049	Sterimol/L: 16.6641

Surface and Volume Properties
Accessible surface: 583.276	Positive charged surface: 378.986	Negative charged surface: 204.29	Volume: 346.125
Hydrophobic surface: 514.194	Hydrophilic surface: 69.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.