MMsINC Database Search


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MMsINC code: MMs00224258

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(cc1C)cc1OCOc1c2

InChI:

InChI=1/C20H18N2O4S/c1-12-7-13-8-17-18(26-11-25-17)9-16(13)22-20(12)27-10-19(23)21-14-3-5-15(24-2)6-4-14/h3-9H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.585 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.46846	SlogP: 4.01132	Reactive groups: 0

Topological Properties
Globularity: 0.0111735	Sterimol/B1: 1.98093	Sterimol/B2: 2.60628	Sterimol/B3: 3.26045
Sterimol/B4: 9.17955	Sterimol/L: 20.7811

Surface and Volume Properties
Accessible surface: 645.486	Positive charged surface: 422.897	Negative charged surface: 217.271	Volume: 345.125
Hydrophobic surface: 494.089	Hydrophilic surface: 151.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.