MMsINC Database Search


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MMsINC code: MMs01242457

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)c1nc2c(ccc(OC)c2)c(c1)C

InChI:

InChI=1/C21H22N2O2S/c1-13-5-8-18(15(3)9-13)22-20(24)12-26-21-10-14(2)17-7-6-16(25-4)11-19(17)23-21/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)=99.7454 kcal/mol

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

Topological Properties
Globularity: 0.0130399	Sterimol/B1: 2.7781	Sterimol/B2: 3.17436	Sterimol/B3: 5.36163
Sterimol/B4: 6.27492	Sterimol/L: 19.2728

Surface and Volume Properties
Accessible surface: 665.833	Positive charged surface: 416.976	Negative charged surface: 243.734	Volume: 356.75
Hydrophobic surface: 568.136	Hydrophilic surface: 97.697

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.