MMsINC Database Search


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MMsINC code: MMs00882262

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N(CCC)CCC)c1ccc(F)cc1

InChI:

InChI=1/C20H25FN2O3S/c1-3-13-23(14-4-2)20(24)17-7-5-16(6-8-17)15-22-27(25,26)19-11-9-18(21)10-12-19/h5-12,22H,3-4,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8044 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -4.38384	SlogP: 3.8328	Reactive groups: 0

Topological Properties
Globularity: 0.0512041	Sterimol/B1: 2.40927	Sterimol/B2: 3.54142	Sterimol/B3: 4.18479
Sterimol/B4: 7.52373	Sterimol/L: 19.568

Surface and Volume Properties
Accessible surface: 663.794	Positive charged surface: 375.939	Negative charged surface: 287.855	Volume: 365.75
Hydrophobic surface: 505.45	Hydrophilic surface: 158.344

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.