MMsINC Database Search


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MMsINC code: MMs00341370

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-26-16-7-5-6-14(12-16)21(25)23-18-13-15(10-11-19(18)27-2)22-24-17-8-3-4-9-20(17)28-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.841 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.8264	SlogP: 5.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0125229	Sterimol/B1: 2.22516	Sterimol/B2: 2.472	Sterimol/B3: 3.41376
Sterimol/B4: 10.6103	Sterimol/L: 19.1073

Surface and Volume Properties
Accessible surface: 676.078	Positive charged surface: 422.797	Negative charged surface: 253.282	Volume: 362.875
Hydrophobic surface: 601.249	Hydrophilic surface: 74.829

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.