MMsINC Database Search


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MMsINC code: MMs01523221

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O4S/c1-4-22(5-2)27(24,25)19-8-6-7-17(15-19)20(23)21-14-13-16-9-11-18(26-3)12-10-16/h6-12,15H,4-5,13-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3144 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.97874	SlogP: 2.69817	Reactive groups: 0

Topological Properties
Globularity: 0.0366943	Sterimol/B1: 2.52896	Sterimol/B2: 3.09991	Sterimol/B3: 5.09466
Sterimol/B4: 7.48239	Sterimol/L: 22.1107

Surface and Volume Properties
Accessible surface: 676.835	Positive charged surface: 432.428	Negative charged surface: 244.407	Volume: 375.625
Hydrophobic surface: 529.993	Hydrophilic surface: 146.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.