MMsINC Database Search


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MMsINC code: MMs01662153

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(CC(=O)N1CCC(CC1)C(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3658 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -3.72655	SlogP: 2.5388	Reactive groups: 0

Topological Properties
Globularity: 0.021573	Sterimol/B1: 2.08826	Sterimol/B2: 3.13507	Sterimol/B3: 3.6299
Sterimol/B4: 8.64904	Sterimol/L: 20.5285

Surface and Volume Properties
Accessible surface: 663.765	Positive charged surface: 441.441	Negative charged surface: 222.324	Volume: 345.5
Hydrophobic surface: 488.758	Hydrophilic surface: 175.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.