MMsINC Database Search


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MMsINC code: MMs00264346

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S(CC=C)C=1NC(=O)CC(C=1C#N)c1cc(OC)ccc1

InChI:

InChI=1/C16H16N2O2S/c1-3-7-21-16-14(10-17)13(9-15(19)18-16)11-5-4-6-12(8-11)20-2/h3-6,8,13H,1,7,9H2,2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6317 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.05058	SlogP: 2.95308	Reactive groups: 0

Topological Properties
Globularity: 0.114722	Sterimol/B1: 2.99033	Sterimol/B2: 5.07203	Sterimol/B3: 5.162
Sterimol/B4: 6.19613	Sterimol/L: 16.3591

Surface and Volume Properties
Accessible surface: 541.024	Positive charged surface: 311.597	Negative charged surface: 229.427	Volume: 286.875
Hydrophobic surface: 331.759	Hydrophilic surface: 209.265

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.