MMsINC Database Search


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MMsINC code: MMs03425345

Type: Neutral
Formula: C₂₃H₂₈N₂O₃S

SMILES:

S=C(NC1CCCCC1)NC(=O)c1ccc(cc1)COc1ccc(OCC)cc1

InChI:

InChI=1/C23H28N2O3S/c1-2-27-20-12-14-21(15-13-20)28-16-17-8-10-18(11-9-17)22(26)25-23(29)24-19-6-4-3-5-7-19/h8-15,19H,2-7,16H2,1H3,(H2,24,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.85 kcal/mol

Physical Properties
Molecular Weight: 412.554 g/mol	logS: -6.66151	SlogP: 4.8677	Reactive groups: 0

Topological Properties
Globularity: 0.0248737	Sterimol/B1: 2.70264	Sterimol/B2: 3.47475	Sterimol/B3: 4.47849
Sterimol/B4: 5.71852	Sterimol/L: 25.5601

Surface and Volume Properties
Accessible surface: 747.133	Positive charged surface: 483.408	Negative charged surface: 263.725	Volume: 405.875
Hydrophobic surface: 601.684	Hydrophilic surface: 145.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.