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MMsINC code: MMs00537934

Type: Ionized
Formula: C₂₀H₂₃F₃N₃OS+

SMILES:

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

InChI:

InChI=1/C20H22F3N3OS/c1-24(2)10-11-25(3)13-19(27)26-15-6-4-5-7-17(15)28-18-9-8-14(12-16(18)26)20(21,22)23/h4-9,12H,10-11,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.348 kcal/mol

Physical Properties
Molecular Weight: 410.484 g/mol	logS: -4.73683	SlogP: 3.2225	Reactive groups: 0

Topological Properties
Globularity: 0.146579	Sterimol/B1: 2.30029	Sterimol/B2: 6.15327	Sterimol/B3: 6.53309
Sterimol/B4: 7.19679	Sterimol/L: 16.477

Surface and Volume Properties
Accessible surface: 663.612	Positive charged surface: 406.027	Negative charged surface: 257.585	Volume: 371.75
Hydrophobic surface: 444.442	Hydrophilic surface: 219.17

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

MMs00537933
CHEMBLOCK-ZINC03616800