MMsINC Database Search


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MMsINC code: MMs00962082

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCCCOCC

InChI:

InChI=1/C18H20N2O3S/c1-3-23-8-4-7-19-17(21)16-11-13-9-12-10-14(22-2)5-6-15(12)20-18(13)24-16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5675 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -5.2594	SlogP: 3.6145	Reactive groups: 0

Topological Properties
Globularity: 0.00558373	Sterimol/B1: 2.37586	Sterimol/B2: 2.37645	Sterimol/B3: 2.78573
Sterimol/B4: 5.8934	Sterimol/L: 23.7474

Surface and Volume Properties
Accessible surface: 636.566	Positive charged surface: 418.177	Negative charged surface: 208.315	Volume: 326.25
Hydrophobic surface: 517.811	Hydrophilic surface: 118.755

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.