MMsINC Database Search


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MMsINC code: MMs03453854

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)C(CC)CC

InChI:

InChI=1/C13H17N3O2S2/c1-3-10(4-2)12-14-15-13(19-12)16-20(17,18)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9825 kcal/mol

Physical Properties
Molecular Weight: 311.43 g/mol	logS: -4.4112	SlogP: 3.2425	Reactive groups: 0

Topological Properties
Globularity: 0.079794	Sterimol/B1: 2.57434	Sterimol/B2: 3.16331	Sterimol/B3: 4.02738
Sterimol/B4: 6.86572	Sterimol/L: 13.7506

Surface and Volume Properties
Accessible surface: 528.047	Positive charged surface: 285.748	Negative charged surface: 242.299	Volume: 275.75
Hydrophobic surface: 378.544	Hydrophilic surface: 149.503

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.