MMsINC Database Search


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MMsINC code: MMs02383142

Type: Neutral
Formula: C₁₉H₂₂F₃N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC(C[NH+](C)C)C)cc(cc2)C(F)(F)F

InChI:

InChI=1/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8643 kcal/mol

Physical Properties
Molecular Weight: 367.459 g/mol	logS: -5.07379	SlogP: 4.4002	Reactive groups: 0

Topological Properties
Globularity: 0.154357	Sterimol/B1: 2.63727	Sterimol/B2: 3.06303	Sterimol/B3: 5.15395
Sterimol/B4: 8.77068	Sterimol/L: 14.2843

Surface and Volume Properties
Accessible surface: 583.332	Positive charged surface: 338.455	Negative charged surface: 244.877	Volume: 341.625
Hydrophobic surface: 390.976	Hydrophilic surface: 192.356

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

MMs02383143
NCID-ZINC04214555