MMsINC Database Search


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MMsINC code: MMs00663441

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1N1CCCC1)C(=O)N1CCCC1

InChI:

InChI=1/C20H23N3O2S/c24-19(18-6-5-13-26-18)21-16-14-15(20(25)23-11-3-4-12-23)7-8-17(16)22-9-1-2-10-22/h5-8,13-14H,1-4,9-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.222 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -4.23385	SlogP: 3.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0618287	Sterimol/B1: 2.41786	Sterimol/B2: 3.38936	Sterimol/B3: 3.55834
Sterimol/B4: 10.5405	Sterimol/L: 16.8221

Surface and Volume Properties
Accessible surface: 637.242	Positive charged surface: 417.138	Negative charged surface: 220.103	Volume: 352.75
Hydrophobic surface: 554.676	Hydrophilic surface: 82.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.