MMsINC Database Search


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MMsINC code: MMs00881427

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1ccccc1OC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.535 kcal/mol

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

Topological Properties
Globularity: 0.0900959	Sterimol/B1: 2.56589	Sterimol/B2: 5.51843	Sterimol/B3: 6.89607
Sterimol/B4: 7.86041	Sterimol/L: 16.7674

Surface and Volume Properties
Accessible surface: 653.243	Positive charged surface: 367.807	Negative charged surface: 280.009	Volume: 357.625
Hydrophobic surface: 598.611	Hydrophilic surface: 54.632

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.