MMsINC Database Search


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MMsINC code: MMs01289903

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NCC(OCc1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C17H21NO3S/c1-17(2,21-13-15-9-5-3-6-10-15)14-18-22(19,20)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9856 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.78782	SlogP: 3.2267	Reactive groups: 0

Topological Properties
Globularity: 0.166251	Sterimol/B1: 2.30015	Sterimol/B2: 2.63372	Sterimol/B3: 6.39239
Sterimol/B4: 7.82823	Sterimol/L: 13.9111

Surface and Volume Properties
Accessible surface: 582.139	Positive charged surface: 314.918	Negative charged surface: 267.221	Volume: 308.25
Hydrophobic surface: 469.297	Hydrophilic surface: 112.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.