MMsINC Database Search


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MMsINC code: MMs00882355

Type: Neutral
Formula: C₁₉H₂₇FN₂O₃S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)NC1CCCC1)c1ccc(F)cc1

InChI:

InChI=1/C19H27FN2O3S/c20-16-9-11-18(12-10-16)26(24,25)21-13-14-5-7-15(8-6-14)19(23)22-17-3-1-2-4-17/h9-12,14-15,17,21H,1-8,13H2,(H,22,23)/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3791 kcal/mol

Physical Properties
Molecular Weight: 382.5 g/mol	logS: -3.43506	SlogP: 2.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0395707	Sterimol/B1: 2.34467	Sterimol/B2: 4.34196	Sterimol/B3: 4.73635
Sterimol/B4: 4.98666	Sterimol/L: 20.1916

Surface and Volume Properties
Accessible surface: 651.622	Positive charged surface: 412.857	Negative charged surface: 238.765	Volume: 355.75
Hydrophobic surface: 546.516	Hydrophilic surface: 105.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.