MMsINC Database Search


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MMsINC code: MMs00656272

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1N1CCCC1)C(=O)N1CCOCC1

InChI:

InChI=1/C20H23N3O3S/c24-19(18-4-3-13-27-18)21-16-14-15(20(25)23-9-11-26-12-10-23)5-6-17(16)22-7-1-2-8-22/h3-6,13-14H,1-2,7-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.268 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -3.97295	SlogP: 3.073	Reactive groups: 0

Topological Properties
Globularity: 0.0770127	Sterimol/B1: 2.48199	Sterimol/B2: 3.2231	Sterimol/B3: 3.87633
Sterimol/B4: 10.9253	Sterimol/L: 16.7572

Surface and Volume Properties
Accessible surface: 642.997	Positive charged surface: 432.294	Negative charged surface: 210.704	Volume: 358.625
Hydrophobic surface: 547.354	Hydrophilic surface: 95.643

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.