MMsINC Database Search


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MMsINC code: MMs00753836

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1OC)C)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C20H26N2O4S/c1-13-7-8-19(26-5)18(12-13)21-20(23)16(4)22(27(6,24)25)17-10-14(2)9-15(3)11-17/h7-12,16H,1-6H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.628 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.09422	SlogP: 3.41366	Reactive groups: 0

Topological Properties
Globularity: 0.264868	Sterimol/B1: 2.71664	Sterimol/B2: 4.13348	Sterimol/B3: 6.76431
Sterimol/B4: 8.1109	Sterimol/L: 13.6117

Surface and Volume Properties
Accessible surface: 660.45	Positive charged surface: 428.269	Negative charged surface: 232.181	Volume: 373.5
Hydrophobic surface: 563.98	Hydrophilic surface: 96.47

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.