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MMsINC code: MMs01669423

Type: Tautomer
Formula: C₂₁H₂₄FN₃O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCN(CC1)C)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H24FN3O3S/c1-23-10-12-24(13-11-23)21(26)20-14-16-4-2-3-5-17(16)15-25(20)29(27,28)19-8-6-18(22)7-9-19/h2-9,20H,10-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.448 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -3.6585	SlogP: 1.98167	Reactive groups: 0

Topological Properties
Globularity: 0.111702	Sterimol/B1: 2.88499	Sterimol/B2: 4.19117	Sterimol/B3: 5.43928
Sterimol/B4: 7.96527	Sterimol/L: 15.7184

Surface and Volume Properties
Accessible surface: 600.717	Positive charged surface: 378.283	Negative charged surface: 222.434	Volume: 374
Hydrophobic surface: 539.114	Hydrophilic surface: 61.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01669422
ENAMINE-ZINC06541872