MMsINC Database Search


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MMsINC code: MMs00157434

Type: Ionized
Formula: C₁₉H₂₀F₃N₂OS+

SMILES:

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

InChI:

InChI=1/C19H19F3N2OS/c1-3-23(4-2)12-18(25)24-14-7-5-6-8-16(14)26-17-10-9-13(11-15(17)24)19(20,21)22/h5-11H,3-4,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.536 kcal/mol

Physical Properties
Molecular Weight: 381.442 g/mol	logS: -5.49336	SlogP: 4.0709	Reactive groups: 0

Topological Properties
Globularity: 0.180453	Sterimol/B1: 2.60171	Sterimol/B2: 5.09334	Sterimol/B3: 5.79114
Sterimol/B4: 7.99595	Sterimol/L: 14.0694

Surface and Volume Properties
Accessible surface: 603.179	Positive charged surface: 310.365	Negative charged surface: 292.814	Volume: 341.5
Hydrophobic surface: 398.03	Hydrophilic surface: 205.149

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

MMs00157433
ASINEX-ZINC00757960