MMsINC Database Search


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MMsINC code: MMs02011867

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C22H18N2O3S/c1-2-26-16-12-13-18-20(14-16)28-22(23-18)24-21(25)17-10-6-7-11-19(17)27-15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5245 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.80202	SlogP: 5.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0205829	Sterimol/B1: 3.62336	Sterimol/B2: 3.62542	Sterimol/B3: 4.32806
Sterimol/B4: 7.09774	Sterimol/L: 19.8673

Surface and Volume Properties
Accessible surface: 677.753	Positive charged surface: 389.267	Negative charged surface: 288.486	Volume: 365.75
Hydrophobic surface: 580.613	Hydrophilic surface: 97.14

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.