MMsINC Database Search


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MMsINC code: MMs00255113

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C18H20N2O4S/c21-16-9-7-15(8-10-16)19-18(22)14-5-4-6-17(13-14)25(23,24)20-11-2-1-3-12-20/h4-10,13,21H,1-3,11-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4986 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.66063	SlogP: 2.8191	Reactive groups: 0

Topological Properties
Globularity: 0.0527848	Sterimol/B1: 2.49016	Sterimol/B2: 3.48899	Sterimol/B3: 4.34301
Sterimol/B4: 8.00903	Sterimol/L: 18.1032

Surface and Volume Properties
Accessible surface: 591.588	Positive charged surface: 359.074	Negative charged surface: 232.514	Volume: 325
Hydrophobic surface: 452.543	Hydrophilic surface: 139.045

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.