MMsINC Database Search


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MMsINC code: MMs02932897

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H21NO2S/c19-21(20,18-16-9-3-1-2-4-10-16)17-12-11-14-7-5-6-8-15(14)13-17/h5-8,11-13,16,18H,1-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.902 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.0871	SlogP: 3.8409	Reactive groups: 0

Topological Properties
Globularity: 0.148108	Sterimol/B1: 2.62957	Sterimol/B2: 3.98146	Sterimol/B3: 4.10141
Sterimol/B4: 6.86252	Sterimol/L: 14.0937

Surface and Volume Properties
Accessible surface: 521.357	Positive charged surface: 303.022	Negative charged surface: 207.263	Volume: 290.75
Hydrophobic surface: 448.317	Hydrophilic surface: 73.04

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.