MMsINC Database Search


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MMsINC code: MMs02840220

Type: Neutral
Formula: C₁₆H₂₃NO₂S

SMILES:

S(CC)c1ccccc1C(OCCN1CCCCC1)=O

InChI:

InChI=1/C16H23NO2S/c1-2-20-15-9-5-4-8-14(15)16(18)19-13-12-17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.726 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -3.76726	SlogP: 3.4413	Reactive groups: 0

Topological Properties
Globularity: 0.0824359	Sterimol/B1: 2.10358	Sterimol/B2: 3.54379	Sterimol/B3: 4.5734
Sterimol/B4: 7.65176	Sterimol/L: 16.2801

Surface and Volume Properties
Accessible surface: 565.433	Positive charged surface: 416.743	Negative charged surface: 148.691	Volume: 296.625
Hydrophobic surface: 493.523	Hydrophilic surface: 71.91

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: 1

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Ions/Tautomers related molecules

MMs02840221
PUBCHEM-ZINC01997659