MMsINC Database Search


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MMsINC code: MMs00123766

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C18H20N2O3S/c1-2-5-18(21)19-15-8-10-16(11-9-15)24(22,23)20-13-12-14-6-3-4-7-17(14)20/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8674 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.23261	SlogP: 3.17657	Reactive groups: 0

Topological Properties
Globularity: 0.0591343	Sterimol/B1: 3.39285	Sterimol/B2: 4.32397	Sterimol/B3: 4.89964
Sterimol/B4: 5.56877	Sterimol/L: 17.3481

Surface and Volume Properties
Accessible surface: 589.228	Positive charged surface: 364.076	Negative charged surface: 225.152	Volume: 321.5
Hydrophobic surface: 468.344	Hydrophilic surface: 120.884

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.