MMsINC Database Search


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MMsINC code: MMs03293464

Type: Neutral
Formula: C₁₉H₃₁NO₂S

SMILES:

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

InChI:

InChI=1/C19H31NO2S/c1-4-7-13-20(14-8-5-2)15-16-22-19(21)17-11-9-10-12-18(17)23-6-3/h9-12H,4-8,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9067 kcal/mol

Physical Properties
Molecular Weight: 337.528 g/mol	logS: -5.10151	SlogP: 4.8576	Reactive groups: 0

Topological Properties
Globularity: 0.0518933	Sterimol/B1: 2.20503	Sterimol/B2: 2.95225	Sterimol/B3: 4.38981
Sterimol/B4: 9.35417	Sterimol/L: 17.4284

Surface and Volume Properties
Accessible surface: 671.301	Positive charged surface: 485.2	Negative charged surface: 186.101	Volume: 360.375
Hydrophobic surface: 552.506	Hydrophilic surface: 118.795

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03293465
PUBCHEM-ZINC05513658