MMsINC Database Search


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MMsINC code: MMs00141415

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)Cc1ccccc1)C(CC)CC

InChI:

InChI=1/C14H19N3O2S2/c1-3-12(4-2)13-15-16-14(20-13)17-21(18,19)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.839 kcal/mol

Physical Properties
Molecular Weight: 325.457 g/mol	logS: -4.35524	SlogP: 3.65	Reactive groups: 0

Topological Properties
Globularity: 0.0772386	Sterimol/B1: 2.33303	Sterimol/B2: 2.48837	Sterimol/B3: 5.21406
Sterimol/B4: 6.51039	Sterimol/L: 16.2117

Surface and Volume Properties
Accessible surface: 563.618	Positive charged surface: 317.544	Negative charged surface: 246.075	Volume: 295.875
Hydrophobic surface: 414.507	Hydrophilic surface: 149.111

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.