MMsINC Database Search


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MMsINC code: MMs01060303

Type: Neutral
Formula: C₂₃H₂₂N₂O₂S

SMILES:

s1c(ccc1-n1c2c(cccc2)cc1)C(=O)NCc1ccc(OC(C)C)cc1

InChI:

InChI=1/C23H22N2O2S/c1-16(2)27-19-9-7-17(8-10-19)15-24-23(26)21-11-12-22(28-21)25-14-13-18-5-3-4-6-20(18)25/h3-14,16H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.722 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -6.12941	SlogP: 5.6756	Reactive groups: 0

Topological Properties
Globularity: 0.0602946	Sterimol/B1: 2.86074	Sterimol/B2: 3.40603	Sterimol/B3: 4.73742
Sterimol/B4: 9.10731	Sterimol/L: 18.4891

Surface and Volume Properties
Accessible surface: 703.57	Positive charged surface: 386.419	Negative charged surface: 312.004	Volume: 382
Hydrophobic surface: 589.822	Hydrophilic surface: 113.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.