MMsINC Database Search


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MMsINC code: MMs02700149

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1cc(ccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3949 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.62691	SlogP: 2.53319	Reactive groups: 0

Topological Properties
Globularity: 0.0861046	Sterimol/B1: 2.56389	Sterimol/B2: 3.37166	Sterimol/B3: 5.02853
Sterimol/B4: 6.00159	Sterimol/L: 16.7757

Surface and Volume Properties
Accessible surface: 575.389	Positive charged surface: 371.366	Negative charged surface: 204.023	Volume: 314.25
Hydrophobic surface: 478.563	Hydrophilic surface: 96.826

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.