MMsINC Database Search


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MMsINC code: MMs01225373

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H22N2O3S/c1-3-20(4-2)24(22,23)17-12-10-16(11-13-17)19-18(21)14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9845 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.98432	SlogP: 2.89827	Reactive groups: 0

Topological Properties
Globularity: 0.0539129	Sterimol/B1: 2.40226	Sterimol/B2: 2.97177	Sterimol/B3: 5.40272
Sterimol/B4: 6.43915	Sterimol/L: 17.6497

Surface and Volume Properties
Accessible surface: 602.403	Positive charged surface: 365.194	Negative charged surface: 237.21	Volume: 332.625
Hydrophobic surface: 470.637	Hydrophilic surface: 131.766

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.