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MMsINC code: MMs01006884

Type: Ionized
Formula: C₂₀H₂₅FN₅OS+

SMILES:

s1c2n(nc(c2cc1C(=O)NCCN1CC[NH+](CC1)C)-c1ccccc1F)C

InChI:

InChI=1/C20H24FN5OS/c1-24-9-11-26(12-10-24)8-7-22-19(27)17-13-15-18(23-25(2)20(15)28-17)14-5-3-4-6-16(14)21/h3-6,13H,7-12H2,1-2H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1769 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -4.8893	SlogP: 1.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0343804	Sterimol/B1: 2.11295	Sterimol/B2: 3.11601	Sterimol/B3: 4.06791
Sterimol/B4: 9.65938	Sterimol/L: 20.5021

Surface and Volume Properties
Accessible surface: 691.423	Positive charged surface: 495.565	Negative charged surface: 191.239	Volume: 379.875
Hydrophobic surface: 584.166	Hydrophilic surface: 107.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01006883
CHEMDIV-ZINC06738587