MMsINC Database Search


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MMsINC code: MMs00905962

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCC(C)C)c1ccc(F)cc1

InChI:

InChI=1/C20H25FN2O3S/c1-16(2)12-13-22-20(24)15-23(14-17-6-4-3-5-7-17)27(25,26)19-10-8-18(21)9-11-19/h3-11,16H,12-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5452 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -5.09331	SlogP: 3.4453	Reactive groups: 0

Topological Properties
Globularity: 0.0755491	Sterimol/B1: 3.78674	Sterimol/B2: 4.11698	Sterimol/B3: 4.75097
Sterimol/B4: 8.95118	Sterimol/L: 17.3456

Surface and Volume Properties
Accessible surface: 647.795	Positive charged surface: 388.9	Negative charged surface: 258.895	Volume: 369.875
Hydrophobic surface: 524.695	Hydrophilic surface: 123.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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.