MMsINC Database Search


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MMsINC code: MMs02686729

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NC1CC1)c1ccccc1)C

InChI:

InChI=1/C18H20N2O3S/c1-24(22,23)20(17-5-3-2-4-6-17)13-14-7-9-15(10-8-14)18(21)19-16-11-12-16/h2-10,16H,11-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9316 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.76485	SlogP: 2.8114	Reactive groups: 0

Topological Properties
Globularity: 0.109234	Sterimol/B1: 2.23527	Sterimol/B2: 2.59207	Sterimol/B3: 5.65575
Sterimol/B4: 8.04788	Sterimol/L: 15.5877

Surface and Volume Properties
Accessible surface: 584.457	Positive charged surface: 321.529	Negative charged surface: 262.928	Volume: 326.25
Hydrophobic surface: 428.718	Hydrophilic surface: 155.739

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.