MMsINC Database Search


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MMsINC code: MMs01376809

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.581 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.25006	SlogP: 3.04	Reactive groups: 0

Topological Properties
Globularity: 0.0807728	Sterimol/B1: 2.14442	Sterimol/B2: 2.60056	Sterimol/B3: 5.99407
Sterimol/B4: 6.8431	Sterimol/L: 17.6156

Surface and Volume Properties
Accessible surface: 589.132	Positive charged surface: 339.347	Negative charged surface: 249.785	Volume: 329.375
Hydrophobic surface: 435.317	Hydrophilic surface: 153.815

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.