MMsINC Database Search


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MMsINC code: MMs02727763

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC=C)c1ccc(cc1)C(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C18H20N2O4S/c1-4-13-20(25(3,22)23)16-9-5-14(6-10-16)18(21)19-15-7-11-17(24-2)12-8-15/h4-12H,1,13H2,2-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.863 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.81504	SlogP: 2.8995	Reactive groups: 0

Topological Properties
Globularity: 0.0433272	Sterimol/B1: 3.22661	Sterimol/B2: 3.79304	Sterimol/B3: 4.5161
Sterimol/B4: 5.66839	Sterimol/L: 19.5968

Surface and Volume Properties
Accessible surface: 620.386	Positive charged surface: 368.848	Negative charged surface: 251.538	Volume: 335.5
Hydrophobic surface: 470.933	Hydrophilic surface: 149.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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.