MMsINC Database Search


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MMsINC code: MMs00168169

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O4S/c1-16-3-5-17(6-4-16)15-22-21(24)18-11-13-23(14-12-18)28(25,26)20-9-7-19(27-2)8-10-20/h3-10,18H,11-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2682 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.07207	SlogP: 2.98712	Reactive groups: 0

Topological Properties
Globularity: 0.0950909	Sterimol/B1: 3.30313	Sterimol/B2: 5.03052	Sterimol/B3: 5.45454
Sterimol/B4: 6.43116	Sterimol/L: 18.7342

Surface and Volume Properties
Accessible surface: 686.709	Positive charged surface: 446.652	Negative charged surface: 240.057	Volume: 381.625
Hydrophobic surface: 574.19	Hydrophilic surface: 112.519

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.