MMsINC Database Search


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MMsINC code: MMs00265309

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(CCCCCC)C=1NC(=O)CC(C=1C#N)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O2S/c1-3-4-5-6-11-24-19-17(13-20)16(12-18(22)21-19)14-7-9-15(23-2)10-8-14/h7-10,16H,3-6,11-12H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4031 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -5.62899	SlogP: 4.34738	Reactive groups: 0

Topological Properties
Globularity: 0.0599807	Sterimol/B1: 4.92965	Sterimol/B2: 4.93226	Sterimol/B3: 5.10542
Sterimol/B4: 6.14011	Sterimol/L: 18.4327

Surface and Volume Properties
Accessible surface: 637.617	Positive charged surface: 419.039	Negative charged surface: 218.579	Volume: 342.875
Hydrophobic surface: 461.895	Hydrophilic surface: 175.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.