MMsINC Database Search


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MMsINC code: MMs02228064

Type: Neutral
Formula: C₁₄H₁₉NO₂S

SMILES:

S(CCN(CC)CC)C1OC(=O)c2c1cccc2

InChI:

InChI=1/C14H19NO2S/c1-3-15(4-2)9-10-18-14-12-8-6-5-7-11(12)13(16)17-14/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7483 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -3.31393	SlogP: 3.0261	Reactive groups: 0

Topological Properties
Globularity: 0.084941	Sterimol/B1: 2.03305	Sterimol/B2: 3.15172	Sterimol/B3: 5.08131
Sterimol/B4: 6.31382	Sterimol/L: 15.6704

Surface and Volume Properties
Accessible surface: 524.829	Positive charged surface: 337.013	Negative charged surface: 187.816	Volume: 262.875
Hydrophobic surface: 386.538	Hydrophilic surface: 138.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02228065
NCID-ZINC01566903