MMsINC Database Search


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MMsINC code: MMs02651638

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)Cc1ccccc1)C1CCCCC1

InChI:

InChI=1/C15H19N3O2S2/c19-22(20,11-12-7-3-1-4-8-12)18-15-17-16-14(21-15)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5733 kcal/mol

Physical Properties
Molecular Weight: 337.468 g/mol	logS: -4.76842	SlogP: 3.7941	Reactive groups: 0

Topological Properties
Globularity: 0.0532637	Sterimol/B1: 2.83163	Sterimol/B2: 3.53982	Sterimol/B3: 3.82018
Sterimol/B4: 6.51374	Sterimol/L: 17.3716

Surface and Volume Properties
Accessible surface: 574.159	Positive charged surface: 332.977	Negative charged surface: 241.182	Volume: 302.125
Hydrophobic surface: 465.911	Hydrophilic surface: 108.248

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.