MMsINC Database Search


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MMsINC code: MMs00983177

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCCOCC)cccc3C

InChI:

InChI=1/C18H21NO3S/c1-3-21-9-5-8-19-18(20)15-10-13-11-22-14-7-4-6-12(2)16(14)17(13)23-15/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5149 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -5.05118	SlogP: 4.03872	Reactive groups: 0

Topological Properties
Globularity: 0.011099	Sterimol/B1: 2.41062	Sterimol/B2: 3.02435	Sterimol/B3: 3.36837
Sterimol/B4: 6.62446	Sterimol/L: 20.0423

Surface and Volume Properties
Accessible surface: 610.642	Positive charged surface: 410.498	Negative charged surface: 200.144	Volume: 316.125
Hydrophobic surface: 509.303	Hydrophilic surface: 101.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.