MMsINC Database Search


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MMsINC code: MMs02967953

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCOC)c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C20H26N2O4S/c1-16(2)17-9-11-18(12-10-17)22(15-20(23)21-13-14-26-3)27(24,25)19-7-5-4-6-8-19/h4-12,16H,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)=82.4732 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.94187	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.101961	Sterimol/B1: 3.85495	Sterimol/B2: 3.98997	Sterimol/B3: 4.11167
Sterimol/B4: 10.7022	Sterimol/L: 16.389

Surface and Volume Properties
Accessible surface: 684.559	Positive charged surface: 460.037	Negative charged surface: 224.522	Volume: 374
Hydrophobic surface: 553.519	Hydrophilic surface: 131.04

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.