MMsINC Database Search


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MMsINC code: MMs01646952

Type: Neutral
Formula: C₂₃H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1ccc(OCC(=O)c3ccc(NC(=O)C)cc3)cc1)cccc2

InChI:

InChI=1/C23H18N2O3S/c1-15(26)24-18-10-6-16(7-11-18)21(27)14-28-19-12-8-17(9-13-19)23-25-20-4-2-3-5-22(20)29-23/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.897 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -7.11473	SlogP: 5.1834	Reactive groups: 0

Topological Properties
Globularity: 0.00308656	Sterimol/B1: 2.42891	Sterimol/B2: 2.56445	Sterimol/B3: 2.58705
Sterimol/B4: 8.15671	Sterimol/L: 23.0228

Surface and Volume Properties
Accessible surface: 696.376	Positive charged surface: 373.232	Negative charged surface: 323.145	Volume: 373.75
Hydrophobic surface: 572.394	Hydrophilic surface: 123.982

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.