MMsINC Database Search


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MMsINC code: MMs00145212

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-13-6-5-7-15(12-13)19-18(21)14(2)20(25(4,22)23)16-8-10-17(24-3)11-9-16/h5-12,14H,1-4H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.258 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.14638	SlogP: 2.79682	Reactive groups: 0

Topological Properties
Globularity: 0.189083	Sterimol/B1: 4.07076	Sterimol/B2: 4.21218	Sterimol/B3: 5.19984
Sterimol/B4: 7.50998	Sterimol/L: 15.8022

Surface and Volume Properties
Accessible surface: 599.253	Positive charged surface: 362.189	Negative charged surface: 237.064	Volume: 336.875
Hydrophobic surface: 489.738	Hydrophilic surface: 109.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.