MMsINC Database Search


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MMsINC code: MMs00268073

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(CC=C)C=1NC(=O)CC(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C17H18N2O2S/c1-3-9-22-17-14(11-18)13(10-16(20)19-17)12-7-5-6-8-15(12)21-4-2/h3,5-8,13H,1,4,9-10H2,2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7513 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.37779	SlogP: 3.34318	Reactive groups: 0

Topological Properties
Globularity: 0.103855	Sterimol/B1: 2.79497	Sterimol/B2: 3.80503	Sterimol/B3: 4.83842
Sterimol/B4: 7.19948	Sterimol/L: 16.9957

Surface and Volume Properties
Accessible surface: 568.603	Positive charged surface: 320.775	Negative charged surface: 247.827	Volume: 302.25
Hydrophobic surface: 348.07	Hydrophilic surface: 220.533

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.