MMsINC Database Search


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MMsINC code: MMs02840222

Type: Neutral
Formula: C₁₆H₂₃NO₂S

SMILES:

S(CC)c1cc(ccc1)C(OCCN1CCCCC1)=O

InChI:

InChI=1/C16H23NO2S/c1-2-20-15-8-6-7-14(13-15)16(18)19-12-11-17-9-4-3-5-10-17/h6-8,13H,2-5,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4844 kcal/mol

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

Topological Properties
Globularity: 0.0599902	Sterimol/B1: 3.5686	Sterimol/B2: 3.76614	Sterimol/B3: 4.29815
Sterimol/B4: 4.94874	Sterimol/L: 17.8022

Surface and Volume Properties
Accessible surface: 579.324	Positive charged surface: 407.916	Negative charged surface: 171.407	Volume: 298.125
Hydrophobic surface: 485.325	Hydrophilic surface: 93.999

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

MMs02840223
PUBCHEM-ZINC01997660