MMsINC Database Search


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MMsINC code: MMs01627715

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(C)c(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C21H26N2O4S/c1-4-27-19-7-9-20(10-8-19)28(25,26)23-13-11-22(12-14-23)21(24)18-6-5-16(2)17(3)15-18/h5-10,15H,4,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.321 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.60719	SlogP: 2.84884	Reactive groups: 0

Topological Properties
Globularity: 0.080785	Sterimol/B1: 2.74844	Sterimol/B2: 3.74492	Sterimol/B3: 5.46449
Sterimol/B4: 7.12101	Sterimol/L: 20.1376

Surface and Volume Properties
Accessible surface: 675.019	Positive charged surface: 425.851	Negative charged surface: 249.168	Volume: 383.5
Hydrophobic surface: 560.319	Hydrophilic surface: 114.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.