MMsINC Database Search


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MMsINC code: MMs00376732

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(NC(=O)c3cc(OCCCC)ccc3)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.463 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.82022	SlogP: 6.3945	Reactive groups: 0

Topological Properties
Globularity: 0.00742573	Sterimol/B1: 2.53271	Sterimol/B2: 2.53925	Sterimol/B3: 3.05612
Sterimol/B4: 7.20164	Sterimol/L: 25.4308

Surface and Volume Properties
Accessible surface: 716.005	Positive charged surface: 418.623	Negative charged surface: 297.383	Volume: 392.625
Hydrophobic surface: 625.225	Hydrophilic surface: 90.78

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.