MMsINC Database Search


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MMsINC code: MMs00281260

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S₂

SMILES:

S(C)c1ccc(S(=O)(=O)N(CC(=O)NCCCOC)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H26N2O4S2/c1-16-5-7-17(8-6-16)22(15-20(23)21-13-4-14-26-2)28(24,25)19-11-9-18(27-3)10-12-19/h5-12H,4,13-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7996 kcal/mol

Physical Properties
Molecular Weight: 422.57 g/mol	logS: -5.1346	SlogP: 3.06492	Reactive groups: 0

Topological Properties
Globularity: 0.0522308	Sterimol/B1: 2.00835	Sterimol/B2: 3.16422	Sterimol/B3: 4.90321
Sterimol/B4: 11.6141	Sterimol/L: 21.0541

Surface and Volume Properties
Accessible surface: 731.325	Positive charged surface: 468.689	Negative charged surface: 262.636	Volume: 396.125
Hydrophobic surface: 591.696	Hydrophilic surface: 139.629

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.