MMsINC Database Search


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MMsINC code: MMs01990925

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(ccc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O4S/c1-14-5-7-17(8-6-14)25(23,24)20-11-9-19(10-12-20)16-4-2-3-15(13-16)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.757 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.61235	SlogP: 2.20412	Reactive groups: 0

Topological Properties
Globularity: 0.0461238	Sterimol/B1: 2.41347	Sterimol/B2: 3.86552	Sterimol/B3: 5.03309
Sterimol/B4: 5.78932	Sterimol/L: 18.8493

Surface and Volume Properties
Accessible surface: 590.661	Positive charged surface: 348.301	Negative charged surface: 242.36	Volume: 326.625
Hydrophobic surface: 428.121	Hydrophilic surface: 162.54

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

MMs01990926
IFLAB-ZINC02457920