MMsINC Database Search


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MMsINC code: MMs01609980

Type: Neutral
Formula: C₂₃H₂₁NO₃S

SMILES:

S(CC(=O)NC(c1ccccc1)c1ccccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C23H21NO3S/c25-22(16-28-19-11-12-20-21(15-19)27-14-13-26-20)24-23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,23H,13-14,16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.435 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -6.36425	SlogP: 4.5512	Reactive groups: 0

Topological Properties
Globularity: 0.061614	Sterimol/B1: 2.39362	Sterimol/B2: 3.26443	Sterimol/B3: 4.88356
Sterimol/B4: 9.07035	Sterimol/L: 18.7065

Surface and Volume Properties
Accessible surface: 681.556	Positive charged surface: 401.147	Negative charged surface: 280.409	Volume: 374.625
Hydrophobic surface: 594.765	Hydrophilic surface: 86.791

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.