MMsINC Database Search


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MMsINC code: MMs01680783

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1c2c(nc1Cc1ccc(NC(=O)c3cc(OC)ccc3OC)cc1)cccc2

InChI:

InChI=1/C23H20N2O3S/c1-27-17-11-12-20(28-2)18(14-17)23(26)24-16-9-7-15(8-10-16)13-22-25-19-5-3-4-6-21(19)29-22/h3-12,14H,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.912 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.77549	SlogP: 5.15657	Reactive groups: 0

Topological Properties
Globularity: 0.0529121	Sterimol/B1: 2.56295	Sterimol/B2: 4.28621	Sterimol/B3: 4.37485
Sterimol/B4: 9.12785	Sterimol/L: 19.2188

Surface and Volume Properties
Accessible surface: 695.336	Positive charged surface: 452.359	Negative charged surface: 242.977	Volume: 377.875
Hydrophobic surface: 632.364	Hydrophilic surface: 62.972

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.