MMsINC Database Search


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MMsINC code: MMs02095063

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1cc(nc1Cc1ccc(OC)cc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C20H20N2O3S/c1-24-16-9-7-14(8-10-16)11-19-22-17(13-26-19)20(23)21-12-15-5-3-4-6-18(15)25-2/h3-10,13H,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6652 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.05697	SlogP: 3.94747	Reactive groups: 0

Topological Properties
Globularity: 0.118163	Sterimol/B1: 2.25888	Sterimol/B2: 3.83549	Sterimol/B3: 4.71621
Sterimol/B4: 9.2287	Sterimol/L: 15.7955

Surface and Volume Properties
Accessible surface: 661.905	Positive charged surface: 432.247	Negative charged surface: 229.657	Volume: 349.125
Hydrophobic surface: 596.273	Hydrophilic surface: 65.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.