MMsINC Database Search


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MMsINC code: MMs03614494

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(OCC)=O)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C21H26N2O5S/c1-6-28-21(25)17-7-9-18(10-8-17)22-20(24)16(4)23(29(5,26)27)19-12-14(2)11-15(3)13-19/h7-13,16H,6H2,1-5H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.158 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.27886	SlogP: 3.27334	Reactive groups: 0

Topological Properties
Globularity: 0.117015	Sterimol/B1: 3.95843	Sterimol/B2: 5.24562	Sterimol/B3: 5.41106
Sterimol/B4: 5.47983	Sterimol/L: 19.009

Surface and Volume Properties
Accessible surface: 710.353	Positive charged surface: 433.363	Negative charged surface: 276.99	Volume: 391.875
Hydrophobic surface: 555.847	Hydrophilic surface: 154.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.