MMsINC Database Search


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MMsINC code: MMs01439483

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N3O3S2/c24-19(8-3-5-16-15-21-18-7-2-1-6-17(16)18)22-10-12-23(13-11-22)28(25,26)20-9-4-14-27-20/h1-2,4,6-7,9,14-15,21H,3,5,8,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1439 kcal/mol

Physical Properties
Molecular Weight: 417.554 g/mol	logS: -3.68183	SlogP: 3.08517	Reactive groups: 0

Topological Properties
Globularity: 0.0447911	Sterimol/B1: 2.78161	Sterimol/B2: 3.17317	Sterimol/B3: 4.17866
Sterimol/B4: 6.30595	Sterimol/L: 20.7556

Surface and Volume Properties
Accessible surface: 679.29	Positive charged surface: 394.082	Negative charged surface: 280.488	Volume: 377.875
Hydrophobic surface: 548.753	Hydrophilic surface: 130.537

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.