MMsINC Database Search


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MMsINC code: MMs01452081

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCOc1ccc(cc1)C)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C18H22N2O4S/c1-14-3-7-17(8-4-14)24-12-11-20-25(22,23)18-9-5-16(6-10-18)13-19-15(2)21/h3-10,20H,11-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2133 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.69499	SlogP: 2.25482	Reactive groups: 0

Topological Properties
Globularity: 0.0395895	Sterimol/B1: 2.76066	Sterimol/B2: 3.31572	Sterimol/B3: 4.60575
Sterimol/B4: 7.023	Sterimol/L: 21.4092

Surface and Volume Properties
Accessible surface: 660.258	Positive charged surface: 390.538	Negative charged surface: 269.719	Volume: 339.75
Hydrophobic surface: 513.094	Hydrophilic surface: 147.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.