MMsINC Database Search


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MMsINC code: MMs00663451

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C22H19NO3S/c1-25-16-6-4-7-17(14-16)26-12-11-23-15-19(18-8-2-3-9-20(18)23)22(24)21-10-5-13-27-21/h2-10,13-15H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.55 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.34337	SlogP: 5.2878	Reactive groups: 0

Topological Properties
Globularity: 0.054919	Sterimol/B1: 3.83707	Sterimol/B2: 4.19753	Sterimol/B3: 5.61168
Sterimol/B4: 7.80391	Sterimol/L: 18.6177

Surface and Volume Properties
Accessible surface: 650.929	Positive charged surface: 364.736	Negative charged surface: 281.311	Volume: 357.375
Hydrophobic surface: 592.936	Hydrophilic surface: 57.993

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.