MMsINC Database Search


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MMsINC code: MMs00222416

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(ccc(C)c2C)c(c1)C

InChI:

InChI=1/C21H22N2O2S/c1-13-5-10-18-14(2)11-20(23-21(18)15(13)3)26-12-19(24)22-16-6-8-17(25-4)9-7-16/h5-11H,12H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.197 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.4612	SlogP: 4.89946	Reactive groups: 0

Topological Properties
Globularity: 0.0123424	Sterimol/B1: 1.969	Sterimol/B2: 2.77143	Sterimol/B3: 3.01209
Sterimol/B4: 8.93486	Sterimol/L: 20.3321

Surface and Volume Properties
Accessible surface: 650.112	Positive charged surface: 400.349	Negative charged surface: 244.189	Volume: 355.125
Hydrophobic surface: 544.719	Hydrophilic surface: 105.393

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.