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PUBCHEM-ZINC06761362

MMsINC code: MMs03854677

Type: Ionized
Formula: C₂₂H₂₇FN₃O₂S+

SMILES:

S(CC(NC(=O)C)C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C22H26FN3O2S/c1-17(27)24-21(16-29-20-9-7-19(23)8-10-20)22(28)26-13-11-25(12-14-26)15-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3,(H,24,27)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.055 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.541 g/mol	logS: -4.73801	SlogP: 1.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0862427	Sterimol/B1: 2.26028	Sterimol/B2: 3.24375	Sterimol/B3: 5.17596
Sterimol/B4: 10.6539	Sterimol/L: 17.037

Surface and Volume Properties
Accessible surface: 709.503	Positive charged surface: 442.857	Negative charged surface: 266.646	Volume: 405
Hydrophobic surface: 598.019	Hydrophilic surface: 111.484

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

MMs03854676
PUBCHEM-ZINC06761362