MMsINC Database Search


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MMsINC code: MMs00661435

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1C(OC)=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H20N2O4S/c1-11-6-5-7-12(8-11)19-18(25)20-14-10-16(23-3)15(22-2)9-13(14)17(21)24-4/h5-10H,1-4H3,(H2,19,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.67 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -5.4251	SlogP: 3.60772	Reactive groups: 0

Topological Properties
Globularity: 0.10707	Sterimol/B1: 2.12838	Sterimol/B2: 6.18348	Sterimol/B3: 6.57616
Sterimol/B4: 6.60592	Sterimol/L: 16.4167

Surface and Volume Properties
Accessible surface: 625.411	Positive charged surface: 456.962	Negative charged surface: 168.449	Volume: 335.75
Hydrophobic surface: 513.37	Hydrophilic surface: 112.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.