MMsINC Database Search


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MMsINC code: MMs00231760

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nc2cc(ccc2cc1C)C

InChI:

InChI=1/C20H20N2O2S/c1-13-8-9-15-11-14(2)20(22-17(15)10-13)25-12-19(23)21-16-6-4-5-7-18(16)24-3/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.3 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.98728	SlogP: 4.59104	Reactive groups: 0

Topological Properties
Globularity: 0.0200753	Sterimol/B1: 2.00346	Sterimol/B2: 2.45935	Sterimol/B3: 3.80683
Sterimol/B4: 9.50716	Sterimol/L: 18.0513

Surface and Volume Properties
Accessible surface: 640.794	Positive charged surface: 407.984	Negative charged surface: 227.499	Volume: 339.875
Hydrophobic surface: 553.045	Hydrophilic surface: 87.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.