MMsINC Database Search


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MMsINC code: MMs00382537

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccccc1)c1ccccc1C)C

InChI:

InChI=1/C18H22N2O3S/c1-15-8-6-7-11-17(15)20(24(2,22)23)14-18(21)19-13-12-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9826 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.46085	SlogP: 2.11989	Reactive groups: 0

Topological Properties
Globularity: 0.0629389	Sterimol/B1: 2.50825	Sterimol/B2: 4.91597	Sterimol/B3: 5.52304
Sterimol/B4: 5.86424	Sterimol/L: 16.9666

Surface and Volume Properties
Accessible surface: 606.568	Positive charged surface: 352.511	Negative charged surface: 254.057	Volume: 330.625
Hydrophobic surface: 513.625	Hydrophilic surface: 92.943

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.