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PUBCHEM-ZINC00598114

MMsINC code: MMs02711357

Type: Ionized
Formula: C₂₄H₂₉FN₂O₂S+2

SMILES:

s1cccc1C(OCC[NH+]1CC[NH+](CC1)C\C=C\c1occc1)c1ccc(F)cc1

InChI:

InChI=1/C24H27FN2O2S/c25-21-9-7-20(8-10-21)24(23-6-3-19-30-23)29-18-16-27-14-12-26(13-15-27)11-1-4-22-5-2-17-28-22/h1-10,17,19,24H,11-16,18H2/p+2/b4-1+/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.125 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.572 g/mol	logS: -5.29176	SlogP: 2.1785	Reactive groups: 0

Topological Properties
Globularity: 0.131368	Sterimol/B1: 3.87219	Sterimol/B2: 5.61476	Sterimol/B3: 6.38555
Sterimol/B4: 6.71609	Sterimol/L: 19.5712

Surface and Volume Properties
Accessible surface: 730.12	Positive charged surface: 458.137	Negative charged surface: 271.984	Volume: 426.75
Hydrophobic surface: 672.872	Hydrophilic surface: 57.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02711356
PUBCHEM-ZINC00598114