MMsINC Database Search


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MMsINC code: MMs00858777

Type: Neutral
Formula: C₂₀H₁₉NO₅S

SMILES:

S(=O)(=O)(NCc1cc2OCOc2cc1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C20H19NO5S/c1-2-24-17-9-10-20(16-6-4-3-5-15(16)17)27(22,23)21-12-14-7-8-18-19(11-14)26-13-25-18/h3-11,21H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2763 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -5.20133	SlogP: 3.7121	Reactive groups: 0

Topological Properties
Globularity: 0.0975982	Sterimol/B1: 2.44657	Sterimol/B2: 2.49052	Sterimol/B3: 6.77834
Sterimol/B4: 7.15654	Sterimol/L: 18.9733

Surface and Volume Properties
Accessible surface: 628.556	Positive charged surface: 376.079	Negative charged surface: 244.167	Volume: 343.125
Hydrophobic surface: 471.058	Hydrophilic surface: 157.498

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.