MMsINC Database Search


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MMsINC code: MMs02678597

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

s1ccnc1N(C(=O)C1CC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O2S/c1-19-13-6-2-11(3-7-13)10-17(14(18)12-4-5-12)15-16-8-9-20-15/h2-3,6-9,12H,4-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4006 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.07949	SlogP: 3.3613	Reactive groups: 0

Topological Properties
Globularity: 0.115703	Sterimol/B1: 2.67692	Sterimol/B2: 4.41033	Sterimol/B3: 4.83394
Sterimol/B4: 6.78467	Sterimol/L: 13.235

Surface and Volume Properties
Accessible surface: 502.207	Positive charged surface: 326.687	Negative charged surface: 175.52	Volume: 275.625
Hydrophobic surface: 418.731	Hydrophilic surface: 83.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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.