MMsINC Database Search


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MMsINC code: MMs00379730

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cc1CC)cc(OC)cc2

InChI:

InChI=1/C21H22N2O2S/c1-3-16-11-17-12-18(25-2)9-10-19(17)23-21(16)26-14-20(24)22-13-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.385 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.97262	SlogP: 4.48067	Reactive groups: 0

Topological Properties
Globularity: 0.0344726	Sterimol/B1: 2.57044	Sterimol/B2: 2.8925	Sterimol/B3: 4.5181
Sterimol/B4: 10.3981	Sterimol/L: 18.4292

Surface and Volume Properties
Accessible surface: 669.818	Positive charged surface: 434.072	Negative charged surface: 230.069	Volume: 359.625
Hydrophobic surface: 548.547	Hydrophilic surface: 121.271

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.