MMsINC Database Search


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MMsINC code: MMs00188221

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(Cc1ccccc1)C=1NC(=O)CC(C=1C#N)c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H18N2O3S/c1-25-18-9-14(7-8-17(18)23)15-10-19(24)22-20(16(15)11-21)26-12-13-5-3-2-4-6-13/h2-9,15,23H,10,12H2,1H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0633 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.9603	SlogP: 3.93928	Reactive groups: 0

Topological Properties
Globularity: 0.089748	Sterimol/B1: 3.90462	Sterimol/B2: 4.97297	Sterimol/B3: 4.98893
Sterimol/B4: 6.3227	Sterimol/L: 18.3215

Surface and Volume Properties
Accessible surface: 623.26	Positive charged surface: 365.262	Negative charged surface: 257.997	Volume: 338.75
Hydrophobic surface: 421.258	Hydrophilic surface: 202.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.