MMsINC Database Search


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MMsINC code: MMs00936940

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccc(OCC(C)C)cc3)ccc1)cccc2

InChI:

InChI=1/C24H22N2O2S/c1-16(2)15-28-20-12-10-17(11-13-20)23(27)25-19-7-5-6-18(14-19)24-26-21-8-3-4-9-22(21)29-24/h3-14,16H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.584 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.50677	SlogP: 6.2504	Reactive groups: 0

Topological Properties
Globularity: 0.015149	Sterimol/B1: 2.53009	Sterimol/B2: 3.3074	Sterimol/B3: 4.21332
Sterimol/B4: 8.32133	Sterimol/L: 22.9667

Surface and Volume Properties
Accessible surface: 721.671	Positive charged surface: 412.07	Negative charged surface: 309.601	Volume: 388.875
Hydrophobic surface: 615.452	Hydrophilic surface: 106.219

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.