MMsINC Database Search


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MMsINC code: MMs00931938

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)c1cccc(C)c1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0036 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.25647	SlogP: 2.63484	Reactive groups: 0

Topological Properties
Globularity: 0.202815	Sterimol/B1: 2.42075	Sterimol/B2: 4.39927	Sterimol/B3: 5.25535
Sterimol/B4: 9.51114	Sterimol/L: 14.2187

Surface and Volume Properties
Accessible surface: 569.807	Positive charged surface: 351.655	Negative charged surface: 218.153	Volume: 333.875
Hydrophobic surface: 476.97	Hydrophilic surface: 92.837

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.