MMsINC Database Search


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MMsINC code: MMs01500508

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCCOc1cc(ccc1)CC)=O

InChI:

InChI=1/C19H23NO5S/c1-4-15-7-5-9-17(13-15)24-11-12-25-19(21)16-8-6-10-18(14-16)26(22,23)20(2)3/h5-10,13-14H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4787 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -4.51403	SlogP: 2.73507	Reactive groups: 0

Topological Properties
Globularity: 0.0353679	Sterimol/B1: 2.31521	Sterimol/B2: 3.65231	Sterimol/B3: 3.95895
Sterimol/B4: 7.70773	Sterimol/L: 19.4564

Surface and Volume Properties
Accessible surface: 678.133	Positive charged surface: 445.611	Negative charged surface: 232.522	Volume: 355.875
Hydrophobic surface: 553.931	Hydrophilic surface: 124.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.