MMsINC Database Search


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MMsINC code: MMs01560150

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c(C)c(nc1Nc1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18N2O2S/c1-12-17(13-4-8-15(21-2)9-5-13)20-18(23-12)19-14-6-10-16(22-3)11-7-14/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.501 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.2859	SlogP: 4.87932	Reactive groups: 0

Topological Properties
Globularity: 0.0262266	Sterimol/B1: 2.28465	Sterimol/B2: 2.79395	Sterimol/B3: 3.46324
Sterimol/B4: 6.78892	Sterimol/L: 20.1453

Surface and Volume Properties
Accessible surface: 586.112	Positive charged surface: 392.137	Negative charged surface: 193.975	Volume: 310.625
Hydrophobic surface: 523.871	Hydrophilic surface: 62.241

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.