MMsINC Database Search


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MMsINC code: MMs03703857

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(CC(=O)N(Cc1cc2OCCOc2cc1)Cc1ccccc1)c1ccncc1

InChI:

InChI=1/C23H22N2O3S/c26-23(17-29-20-8-10-24-11-9-20)25(15-18-4-2-1-3-5-18)16-19-6-7-21-22(14-19)28-13-12-27-21/h1-11,14H,12-13,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.49 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.00012	SlogP: 4.7067	Reactive groups: 0

Topological Properties
Globularity: 0.0918848	Sterimol/B1: 2.39978	Sterimol/B2: 3.94116	Sterimol/B3: 4.17161
Sterimol/B4: 10.5018	Sterimol/L: 17.4332

Surface and Volume Properties
Accessible surface: 666.974	Positive charged surface: 435.06	Negative charged surface: 231.915	Volume: 388.5
Hydrophobic surface: 560.955	Hydrophilic surface: 106.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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.