MMsINC Database Search


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MMsINC code: MMs00566621

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1cccc1C(OCc1nc2c(n1Cc1ccccc1OC)cccc2)=O

InChI:

InChI=1/C21H18N2O3S/c1-25-18-10-5-2-7-15(18)13-23-17-9-4-3-8-16(17)22-20(23)14-26-21(24)19-11-6-12-27-19/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1766 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.30499	SlogP: 5.0445	Reactive groups: 0

Topological Properties
Globularity: 0.0722431	Sterimol/B1: 2.46994	Sterimol/B2: 4.67579	Sterimol/B3: 5.36673
Sterimol/B4: 7.13959	Sterimol/L: 16.5577

Surface and Volume Properties
Accessible surface: 622.083	Positive charged surface: 341.087	Negative charged surface: 280.997	Volume: 352.25
Hydrophobic surface: 547.139	Hydrophilic surface: 74.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.