MMsINC Database Search


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MMsINC code: MMs03892068

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4613 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.55659	SlogP: 3.16004	Reactive groups: 0

Topological Properties
Globularity: 0.0657971	Sterimol/B1: 3.31421	Sterimol/B2: 3.68671	Sterimol/B3: 3.69641
Sterimol/B4: 7.63363	Sterimol/L: 16.753

Surface and Volume Properties
Accessible surface: 577.284	Positive charged surface: 336.692	Negative charged surface: 240.591	Volume: 303.25
Hydrophobic surface: 472.049	Hydrophilic surface: 105.235

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.