MMsINC Database Search


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MMsINC code: MMs02763034

Type: Neutral
Formula: C₂₁H₂₄FN₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCN(CC1)c1ccccc1F)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C21H24FN3O4S/c1-16(26)17-6-5-7-18(14-17)25(30(2,28)29)15-21(27)24-12-10-23(11-13-24)20-9-4-3-8-19(20)22/h3-9,14H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.848 kcal/mol

Physical Properties
Molecular Weight: 433.504 g/mol	logS: -3.84286	SlogP: 2.1431	Reactive groups: 0

Topological Properties
Globularity: 0.0809579	Sterimol/B1: 2.30466	Sterimol/B2: 3.22154	Sterimol/B3: 5.57726
Sterimol/B4: 8.57102	Sterimol/L: 19.7709

Surface and Volume Properties
Accessible surface: 691.51	Positive charged surface: 411.592	Negative charged surface: 279.918	Volume: 388.875
Hydrophobic surface: 566.328	Hydrophilic surface: 125.182

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

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Ions/Tautomers related molecules: no related molecules available.