MMsINC Database Search


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MMsINC code: MMs00750688

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1cccc(NC(=O)c3cc(OCCC)ccc3)c1C)cccc2

InChI:

InChI=1/C24H22N2O2S/c1-3-14-28-18-9-6-8-17(15-18)23(27)25-20-12-7-10-19(16(20)2)24-26-21-11-4-5-13-22(21)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.185 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.46547	SlogP: 6.31282	Reactive groups: 0

Topological Properties
Globularity: 0.0148303	Sterimol/B1: 3.03023	Sterimol/B2: 3.31265	Sterimol/B3: 4.00679
Sterimol/B4: 6.3816	Sterimol/L: 23.6343

Surface and Volume Properties
Accessible surface: 707.51	Positive charged surface: 403.505	Negative charged surface: 304.005	Volume: 390.875
Hydrophobic surface: 632.197	Hydrophilic surface: 75.313

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.