MMsINC Database Search


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MMsINC code: MMs00343297

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)NCCNCc1cc(OC)ccc1

InChI:

InChI=1/C15H18N2O2S/c1-19-13-5-2-4-12(10-13)11-16-7-8-17-15(18)14-6-3-9-20-14/h2-6,9-10,16H,7-8,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.437 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.9229	SlogP: 2.5427	Reactive groups: 0

Topological Properties
Globularity: 0.0375808	Sterimol/B1: 2.35837	Sterimol/B2: 3.0772	Sterimol/B3: 3.66927
Sterimol/B4: 5.68703	Sterimol/L: 19.3562

Surface and Volume Properties
Accessible surface: 569.872	Positive charged surface: 354.153	Negative charged surface: 215.719	Volume: 281.625
Hydrophobic surface: 491.002	Hydrophilic surface: 78.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00343298
ASINEX-ZINC04498084