MMsINC Database Search


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MMsINC code: MMs00133386

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C1CCCCC1)CC(O)=O

InChI:

InChI=1/C16H21NO3S/c18-15(10-21-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2021 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -5.52267	SlogP: 3.4906	Reactive groups: 0

Topological Properties
Globularity: 0.0338003	Sterimol/B1: 2.68046	Sterimol/B2: 3.15381	Sterimol/B3: 4.35752
Sterimol/B4: 4.74694	Sterimol/L: 20.2108

Surface and Volume Properties
Accessible surface: 573.414	Positive charged surface: 387.578	Negative charged surface: 185.836	Volume: 295.5
Hydrophobic surface: 400.283	Hydrophilic surface: 173.131

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00133387
ASINEX-ZINC00420796