MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC01427807

MMsINC code: MMs00865698

Type: Ionized
Formula: C₂₃H₂₂FN₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1)c1ccc(F)cc1

InChI:

InChI=1/C23H21FN4O2S/c24-18-6-9-20(10-7-18)31(29,30)26-19-8-11-22-21(14-19)25-23-16-27(12-13-28(22)23)15-17-4-2-1-3-5-17/h1-11,14,26H,12-13,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2678 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 437.519 g/mol	logS: -5.25103	SlogP: 3.3741	Reactive groups: 0

Topological Properties
Globularity: 0.0854714	Sterimol/B1: 3.14548	Sterimol/B2: 3.62515	Sterimol/B3: 4.29995
Sterimol/B4: 7.96234	Sterimol/L: 17.3694

Surface and Volume Properties
Accessible surface: 688.349	Positive charged surface: 399.668	Negative charged surface: 288.681	Volume: 401.25
Hydrophobic surface: 558.153	Hydrophilic surface: 130.196

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

search links for this molecule:

Parent related molecule:

MMs00865697
CHEMDIV-ZINC01427807