MMsINC Database Search


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MMsINC code: MMs00927934

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C14H20N2O5S/c1-10(17)15-13(8-9-22(3,19)20)14(18)16-11-4-6-12(21-2)7-5-11/h4-7,13H,8-9H2,1-3H3,(H,15,17)(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6297 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.13022	SlogP: 0.5731	Reactive groups: 0

Topological Properties
Globularity: 0.0459925	Sterimol/B1: 2.09349	Sterimol/B2: 3.34026	Sterimol/B3: 3.98881
Sterimol/B4: 8.80135	Sterimol/L: 17.3738

Surface and Volume Properties
Accessible surface: 582.912	Positive charged surface: 369.039	Negative charged surface: 213.873	Volume: 294
Hydrophobic surface: 437.481	Hydrophilic surface: 145.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.