MMsINC Database Search


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MMsINC code: MMs02600864

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S\1\C(=C\c2ccccc2OC)\C(=O)N(CCCC)/C/1=N/CCCC

InChI:

InChI=1/C19H26N2O2S/c1-4-6-12-20-19-21(13-7-5-2)18(22)17(24-19)14-15-10-8-9-11-16(15)23-3/h8-11,14H,4-7,12-13H2,1-3H3/b17-14-,20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1092 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -5.21822	SlogP: 4.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0595921	Sterimol/B1: 2.57199	Sterimol/B2: 2.88083	Sterimol/B3: 4.56647
Sterimol/B4: 10.6619	Sterimol/L: 15.8916

Surface and Volume Properties
Accessible surface: 662.119	Positive charged surface: 476.846	Negative charged surface: 185.273	Volume: 352.125
Hydrophobic surface: 557.017	Hydrophilic surface: 105.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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.