MMsINC Database Search


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MMsINC code: MMs03569811

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(CC(NC(=O)C)C(=O)N1CCOCC1)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C21H24N2O4S/c1-16(24)22-20(21(25)23-11-13-26-14-12-23)15-28-19-9-7-18(8-10-19)27-17-5-3-2-4-6-17/h2-10,20H,11-15H2,1H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.774 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.72698	SlogP: 2.9345	Reactive groups: 0

Topological Properties
Globularity: 0.123377	Sterimol/B1: 2.17513	Sterimol/B2: 2.92022	Sterimol/B3: 5.95509
Sterimol/B4: 9.54098	Sterimol/L: 16.1332

Surface and Volume Properties
Accessible surface: 679.768	Positive charged surface: 444.542	Negative charged surface: 235.226	Volume: 378.125
Hydrophobic surface: 581.378	Hydrophilic surface: 98.39

Pharmacophoric Properties
Hydrogen bond donors: 1	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.