MMsINC Database Search


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MMsINC code: MMs02446835

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(C(=N)c1cc(OCCCOc2ccccc2)ccc1)C

InChI:

InChI=1/C17H19NO2S/c1-21-17(18)14-7-5-10-16(13-14)20-12-6-11-19-15-8-3-2-4-9-15/h2-5,7-10,13,18H,6,11-12H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6281 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -5.03526	SlogP: 4.22287	Reactive groups: 0

Topological Properties
Globularity: 0.00567937	Sterimol/B1: 1.83906	Sterimol/B2: 2.37404	Sterimol/B3: 2.37761
Sterimol/B4: 7.04722	Sterimol/L: 21.1805

Surface and Volume Properties
Accessible surface: 589.083	Positive charged surface: 341.66	Negative charged surface: 247.423	Volume: 298.5
Hydrophobic surface: 501.99	Hydrophilic surface: 87.093

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.