MMsINC Database Search


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MMsINC code: MMs02666565

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C17H21NO2S/c1-2-21(19,20)18-14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9526 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.39981	SlogP: 3.1479	Reactive groups: 0

Topological Properties
Globularity: 0.130714	Sterimol/B1: 3.67107	Sterimol/B2: 4.05705	Sterimol/B3: 4.34806
Sterimol/B4: 6.50196	Sterimol/L: 15.6286

Surface and Volume Properties
Accessible surface: 562.158	Positive charged surface: 321.088	Negative charged surface: 241.071	Volume: 297.625
Hydrophobic surface: 453.486	Hydrophilic surface: 108.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.