MMsINC Database Search


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MMsINC code: MMs01237821

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O4S/c1-13(2)11-17(18(21)19-12-15-5-4-10-24-15)20-25(22,23)16-8-6-14(3)7-9-16/h4-10,13,17,20H,11-12H2,1-3H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1179 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.94824	SlogP: 2.86382	Reactive groups: 0

Topological Properties
Globularity: 0.177319	Sterimol/B1: 2.41857	Sterimol/B2: 2.79188	Sterimol/B3: 6.87382
Sterimol/B4: 7.69537	Sterimol/L: 16.146

Surface and Volume Properties
Accessible surface: 623.975	Positive charged surface: 355.876	Negative charged surface: 268.099	Volume: 344.5
Hydrophobic surface: 471.551	Hydrophilic surface: 152.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.