MMsINC Database Search


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MMsINC code: MMs00151897

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1c2nc(cc(c2c(N)c1C(OCC)=O)-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C23H20N2O3S/c1-3-28-23(26)21-20(24)19-17(14-9-11-16(27-2)12-10-14)13-18(25-22(19)29-21)15-7-5-4-6-8-15/h4-13H,3,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.473 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -7.84635	SlogP: 5.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0333463	Sterimol/B1: 2.7424	Sterimol/B2: 3.90159	Sterimol/B3: 5.16492
Sterimol/B4: 11.363	Sterimol/L: 17.8

Surface and Volume Properties
Accessible surface: 680.067	Positive charged surface: 413.743	Negative charged surface: 253.899	Volume: 378
Hydrophobic surface: 565.226	Hydrophilic surface: 114.841

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.