MMsINC Database Search


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MMsINC code: MMs00863557

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1c(cccc1C)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O4S/c1-15-5-4-6-16(2)20(15)22-21(24)17-11-13-23(14-12-17)28(25,26)19-9-7-18(27-3)8-10-19/h4-10,17H,11-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2406 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.97505	SlogP: 3.35144	Reactive groups: 0

Topological Properties
Globularity: 0.0534388	Sterimol/B1: 2.36601	Sterimol/B2: 3.89095	Sterimol/B3: 4.1015
Sterimol/B4: 7.22184	Sterimol/L: 20.9594

Surface and Volume Properties
Accessible surface: 657.126	Positive charged surface: 425.082	Negative charged surface: 232.044	Volume: 380.25
Hydrophobic surface: 571.816	Hydrophilic surface: 85.31

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.