MMsINC Database Search


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MMsINC code: MMs02119622

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

s1c(nc(C)c1C(=O)\C=C\Nc1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O2S/c1-14-19(25-20(22-14)15-6-4-3-5-7-15)18(23)12-13-21-16-8-10-17(24-2)11-9-16/h3-13,21H,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.172 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.62514	SlogP: 4.93562	Reactive groups: 1

Topological Properties
Globularity: 0.00239604	Sterimol/B1: 2.07999	Sterimol/B2: 2.37521	Sterimol/B3: 2.51201
Sterimol/B4: 8.23336	Sterimol/L: 21.7373

Surface and Volume Properties
Accessible surface: 631.094	Positive charged surface: 364.888	Negative charged surface: 266.206	Volume: 338
Hydrophobic surface: 562.126	Hydrophilic surface: 68.968

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

MMs02119623
KEYORGANICS-ZINC04052127