MMsINC Database Search


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MMsINC code: MMs00149723

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S(Cc1ccccc1)C=1NC(=O)CC(C=1C#N)c1ccccc1OC

InChI:

InChI=1/C20H18N2O2S/c1-24-18-10-6-5-9-15(18)16-11-19(23)22-20(17(16)12-21)25-13-14-7-3-2-4-8-14/h2-10,16H,11,13H2,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.431 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.32225	SlogP: 4.23368	Reactive groups: 0

Topological Properties
Globularity: 0.0979449	Sterimol/B1: 3.54021	Sterimol/B2: 3.76147	Sterimol/B3: 5.52873
Sterimol/B4: 6.6548	Sterimol/L: 17.504

Surface and Volume Properties
Accessible surface: 609.963	Positive charged surface: 348.79	Negative charged surface: 261.172	Volume: 333.25
Hydrophobic surface: 464.279	Hydrophilic surface: 145.684

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.