MMsINC Database Search


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MMsINC code: MMs01977545

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S=C1NC(C2=C(N1)CCCC2=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O2S/c1-19-10-7-5-9(6-8-10)14-13-11(16-15(20)17-14)3-2-4-12(13)18/h5-8,14H,2-4H2,1H3,(H2,16,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1003 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.81485	SlogP: 2.3166	Reactive groups: 1

Topological Properties
Globularity: 0.190981	Sterimol/B1: 2.29949	Sterimol/B2: 4.33002	Sterimol/B3: 5.49704
Sterimol/B4: 7.18029	Sterimol/L: 13.4961

Surface and Volume Properties
Accessible surface: 497.389	Positive charged surface: 316.607	Negative charged surface: 180.782	Volume: 268.5
Hydrophobic surface: 348.047	Hydrophilic surface: 149.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.