MMsINC Database Search


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MMsINC code: MMs01648610

Type: Ionized
Formula: C₂₂H₂₃FN₃O₂S+

SMILES:

s1c2c(nc1NC(=O)c1ccccc1OCc1ccc(F)cc1)CC[NH+](C2)CC

InChI:

InChI=1/C22H22FN3O2S/c1-2-26-12-11-18-20(13-26)29-22(24-18)25-21(27)17-5-3-4-6-19(17)28-14-15-7-9-16(23)10-8-15/h3-10H,2,11-14H2,1H3,(H,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8897 kcal/mol

Physical Properties
Molecular Weight: 412.509 g/mol	logS: -5.60348	SlogP: 3.60717	Reactive groups: 0

Topological Properties
Globularity: 0.0445197	Sterimol/B1: 2.77077	Sterimol/B2: 4.6203	Sterimol/B3: 5.62698
Sterimol/B4: 6.49792	Sterimol/L: 17.9517

Surface and Volume Properties
Accessible surface: 667.644	Positive charged surface: 441.387	Negative charged surface: 226.258	Volume: 387.75
Hydrophobic surface: 559.31	Hydrophilic surface: 108.334

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:

MMs01648609
ENAMINE-ZINC05957999