MMsINC Database Search


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MMsINC code: MMs00960435

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.9 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -6.00594	SlogP: 5.1769	Reactive groups: 0

Topological Properties
Globularity: 0.128	Sterimol/B1: 2.47388	Sterimol/B2: 6.5195	Sterimol/B3: 6.98304
Sterimol/B4: 8.1469	Sterimol/L: 17.1573

Surface and Volume Properties
Accessible surface: 688.735	Positive charged surface: 421.148	Negative charged surface: 262.196	Volume: 381
Hydrophobic surface: 619.542	Hydrophilic surface: 69.193

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.