MMsINC Database Search


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MMsINC code: MMs01551071

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C17H21NO4S/c1-3-22-16-8-10-17(11-9-16)23(19,20)18-13-12-14-4-6-15(21-2)7-5-14/h4-11,18H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2758 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.4802	SlogP: 2.61487	Reactive groups: 0

Topological Properties
Globularity: 0.0684404	Sterimol/B1: 2.34097	Sterimol/B2: 3.42484	Sterimol/B3: 3.78698
Sterimol/B4: 9.66866	Sterimol/L: 16.0362

Surface and Volume Properties
Accessible surface: 610.828	Positive charged surface: 388.109	Negative charged surface: 222.719	Volume: 315.375
Hydrophobic surface: 487.527	Hydrophilic surface: 123.301

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.