MMsINC Database Search


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MMsINC code: MMs02521361

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C17H19NO4S/c19-23(20,18-13-16-7-4-12-21-16)17-10-8-15(9-11-17)22-14-5-2-1-3-6-14/h1-3,5-6,8-11,16,18H,4,7,12-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6365 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.70059	SlogP: 2.9362	Reactive groups: 0

Topological Properties
Globularity: 0.0454635	Sterimol/B1: 2.93084	Sterimol/B2: 3.8172	Sterimol/B3: 4.44863
Sterimol/B4: 5.24353	Sterimol/L: 18.2511

Surface and Volume Properties
Accessible surface: 582.068	Positive charged surface: 354.368	Negative charged surface: 227.699	Volume: 306.5
Hydrophobic surface: 491.167	Hydrophilic surface: 90.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.