MMsINC Database Search


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MMsINC code: MMs03293467

Type: Neutral
Formula: C₂₀H₃₃NO₂S

SMILES:

S(CCC)c1ccccc1C(OCCN(CCCC)CCCC)=O

InChI:

InChI=1/C20H33NO2S/c1-4-7-13-21(14-8-5-2)15-16-23-20(22)18-11-9-10-12-19(18)24-17-6-3/h9-12H,4-8,13-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7889 kcal/mol

Physical Properties
Molecular Weight: 351.555 g/mol	logS: -5.30328	SlogP: 5.2477	Reactive groups: 0

Topological Properties
Globularity: 0.0448907	Sterimol/B1: 2.23527	Sterimol/B2: 3.09255	Sterimol/B3: 4.40192
Sterimol/B4: 9.76245	Sterimol/L: 18.6131

Surface and Volume Properties
Accessible surface: 709.346	Positive charged surface: 513.571	Negative charged surface: 195.775	Volume: 378.375
Hydrophobic surface: 588.41	Hydrophilic surface: 120.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03293468
PUBCHEM-ZINC05513660