MMsINC Database Search


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MMsINC code: MMs00099283

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(cc1)C)CC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7323 kcal/mol

Physical Properties
Molecular Weight: 325.457 g/mol	logS: -5.19857	SlogP: 3.23589	Reactive groups: 0

Topological Properties
Globularity: 0.0659298	Sterimol/B1: 2.3799	Sterimol/B2: 3.24252	Sterimol/B3: 4.19499
Sterimol/B4: 7.82031	Sterimol/L: 15.6731

Surface and Volume Properties
Accessible surface: 549.785	Positive charged surface: 306.559	Negative charged surface: 243.227	Volume: 294.375
Hydrophobic surface: 391.842	Hydrophilic surface: 157.943

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.