MMsINC Database Search


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MMsINC code: MMs02387753

Type: Neutral
Formula: C₁₈H₂₈O₂S

SMILES:

S(Cc1ccccc1)CCCCCCCCCCC(O)=O

InChI:

InChI=1/C18H28O2S/c19-18(20)14-10-5-3-1-2-4-6-11-15-21-16-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-16H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1754 kcal/mol

Physical Properties
Molecular Weight: 308.486 g/mol	logS: -5.40949	SlogP: 5.7817	Reactive groups: 0

Topological Properties
Globularity: 0.0205931	Sterimol/B1: 2.097	Sterimol/B2: 3.61677	Sterimol/B3: 3.62859
Sterimol/B4: 4.00414	Sterimol/L: 24.8546

Surface and Volume Properties
Accessible surface: 663.266	Positive charged surface: 464.631	Negative charged surface: 198.635	Volume: 333.625
Hydrophobic surface: 530.002	Hydrophilic surface: 133.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02387754
NCID-ZINC04429799