MMsINC Database Search


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MMsINC code: MMs02376279

Type: Neutral
Formula: C₁₆H₂₁NO₂S

SMILES:

s1c2c(cc1C(OCCCN(CC)CC)=O)cccc2

InChI:

InChI=1/C16H21NO2S/c1-3-17(4-2)10-7-11-19-16(18)15-12-13-8-5-6-9-14(13)20-15/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3735 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -4.17404	SlogP: 3.79	Reactive groups: 0

Topological Properties
Globularity: 0.0315885	Sterimol/B1: 2.30251	Sterimol/B2: 3.00293	Sterimol/B3: 4.14568
Sterimol/B4: 6.29608	Sterimol/L: 18.0787

Surface and Volume Properties
Accessible surface: 580.088	Positive charged surface: 363.182	Negative charged surface: 211.45	Volume: 294.875
Hydrophobic surface: 495.503	Hydrophilic surface: 84.585

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

MMs02376280
NCID-ZINC01871099