MMsINC Database Search


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MMsINC code: MMs00163651

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc2OCCOc2cc1)c1ccc(cc1)C)C

InChI:

InChI=1/C18H20N2O5S/c1-13-3-6-15(7-4-13)20(26(2,22)23)12-18(21)19-14-5-8-16-17(11-14)25-10-9-24-16/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.27 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.01839	SlogP: 2.17092	Reactive groups: 0

Topological Properties
Globularity: 0.0842701	Sterimol/B1: 2.13027	Sterimol/B2: 3.89002	Sterimol/B3: 3.90503
Sterimol/B4: 9.4468	Sterimol/L: 16.8628

Surface and Volume Properties
Accessible surface: 621.04	Positive charged surface: 397.874	Negative charged surface: 223.166	Volume: 337.125
Hydrophobic surface: 512.451	Hydrophilic surface: 108.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.