MMsINC Database Search


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MMsINC code: MMs02943443

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)NCCO

InChI:

InChI=1/C18H22N2O4S/c1-14-2-7-16(8-3-14)20-25(23,24)17-9-4-15(5-10-17)6-11-18(22)19-12-13-21/h2-5,7-10,20-21H,6,11-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9351 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.40762	SlogP: 1.83689	Reactive groups: 0

Topological Properties
Globularity: 0.052615	Sterimol/B1: 2.02582	Sterimol/B2: 3.80112	Sterimol/B3: 3.84896
Sterimol/B4: 9.06268	Sterimol/L: 18.8171

Surface and Volume Properties
Accessible surface: 641.388	Positive charged surface: 410.584	Negative charged surface: 230.805	Volume: 337
Hydrophobic surface: 461.748	Hydrophilic surface: 179.64

Pharmacophoric Properties
Hydrogen bond donors: 3	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.