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MMsINC code: MMs03648805

Type: Ionized
Formula: C₂₃H₂₄FN₄S+

SMILES:

s1c2cc(ccc2nc1-n1cccc1C[NH+]1CCN(CC1)c1ccccc1F)C

InChI:

InChI=1/C23H23FN4S/c1-17-8-9-20-22(15-17)29-23(25-20)28-10-4-5-18(28)16-26-11-13-27(14-12-26)21-7-3-2-6-19(21)24/h2-10,15H,11-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.615 kcal/mol

Physical Properties
Molecular Weight: 407.537 g/mol	logS: -5.47229	SlogP: 3.70602	Reactive groups: 0

Topological Properties
Globularity: 0.0705293	Sterimol/B1: 2.17502	Sterimol/B2: 3.48148	Sterimol/B3: 3.52436
Sterimol/B4: 11.3226	Sterimol/L: 16.7425

Surface and Volume Properties
Accessible surface: 669.223	Positive charged surface: 414.898	Negative charged surface: 254.325	Volume: 394.125
Hydrophobic surface: 600.67	Hydrophilic surface: 68.553

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:

MMs03648804
PUBCHEM-ZINC06267831