MMsINC Database Search


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MMsINC code: MMs01712959

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)Cc2cc(OC)ccc2)ccc1C

InChI:

InChI=1/C20H26N2O4S/c1-5-22(6-2)27(24,25)19-14-17(11-10-15(19)3)21-20(23)13-16-8-7-9-18(12-16)26-4/h7-12,14H,5-6,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2426 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.19517	SlogP: 3.21529	Reactive groups: 0

Topological Properties
Globularity: 0.0679386	Sterimol/B1: 2.21811	Sterimol/B2: 2.47678	Sterimol/B3: 5.63636
Sterimol/B4: 8.00204	Sterimol/L: 18.5565

Surface and Volume Properties
Accessible surface: 664.934	Positive charged surface: 444.447	Negative charged surface: 220.487	Volume: 373.625
Hydrophobic surface: 532.785	Hydrophilic surface: 132.149

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.