MMsINC Database Search


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MMsINC code: MMs00314935

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cc1C)cc1OCCOc1c2

InChI:

InChI=1/C21H20N2O3S/c1-14-9-16-10-18-19(26-8-7-25-18)11-17(16)23-21(14)27-13-20(24)22-12-15-5-3-2-4-6-15/h2-6,9-11H,7-8,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5451 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.65662	SlogP: 3.98932	Reactive groups: 0

Topological Properties
Globularity: 0.029136	Sterimol/B1: 1.969	Sterimol/B2: 3.57863	Sterimol/B3: 3.66835
Sterimol/B4: 10.6578	Sterimol/L: 18.5305

Surface and Volume Properties
Accessible surface: 665.076	Positive charged surface: 428.878	Negative charged surface: 230.606	Volume: 356.25
Hydrophobic surface: 550.291	Hydrophilic surface: 114.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.