MMsINC Database Search


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MMsINC code: MMs01720016

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)COc2ccccc2C#N)C=C1

InChI:

InChI=1/C20H18N2O4S/c21-12-17-8-4-5-9-19(17)26-14-20(23)22(13-16-6-2-1-3-7-16)18-10-11-27(24,25)15-18/h1-11,18H,13-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.802 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.15325	SlogP: 2.54298	Reactive groups: 0

Topological Properties
Globularity: 0.0893488	Sterimol/B1: 2.55214	Sterimol/B2: 2.6878	Sterimol/B3: 4.77574
Sterimol/B4: 9.70141	Sterimol/L: 15.2453

Surface and Volume Properties
Accessible surface: 610.209	Positive charged surface: 299.947	Negative charged surface: 310.262	Volume: 343.25
Hydrophobic surface: 425.631	Hydrophilic surface: 184.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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.