MMsINC Database Search


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MMsINC code: MMs01443852

Type: Ionized
Formula: C₁₆H₁₈NO₂S-

SMILES:

s1c2c(nc1CC1(CCCCC1)CC(=O)[O-])cccc2

InChI:

InChI=1/C16H19NO2S/c18-15(19)11-16(8-4-1-5-9-16)10-14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7088 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -4.75088	SlogP: 2.92927	Reactive groups: 0

Topological Properties
Globularity: 0.108642	Sterimol/B1: 2.99215	Sterimol/B2: 4.37958	Sterimol/B3: 4.59236
Sterimol/B4: 4.82698	Sterimol/L: 14.3731

Surface and Volume Properties
Accessible surface: 498.345	Positive charged surface: 296.454	Negative charged surface: 201.89	Volume: 277
Hydrophobic surface: 413.052	Hydrophilic surface: 85.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01443851
ENAMINE-ZINC03440632