MMsINC Database Search


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MMsINC code: MMs01568912

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)c1ccc(cc1C)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9594 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.83481	SlogP: 4.77124	Reactive groups: 0

Topological Properties
Globularity: 0.0257347	Sterimol/B1: 3.6085	Sterimol/B2: 3.63918	Sterimol/B3: 5.1003
Sterimol/B4: 6.83846	Sterimol/L: 16.8943

Surface and Volume Properties
Accessible surface: 632.101	Positive charged surface: 377.262	Negative charged surface: 254.839	Volume: 355.25
Hydrophobic surface: 519.644	Hydrophilic surface: 112.457

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.