MMsINC Database Search


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MMsINC code: MMs00122810

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6537 kcal/mol

Physical Properties
Molecular Weight: 311.43 g/mol	logS: -4.05645	SlogP: 2.94482	Reactive groups: 0

Topological Properties
Globularity: 0.0903325	Sterimol/B1: 2.31383	Sterimol/B2: 3.4138	Sterimol/B3: 4.04112
Sterimol/B4: 8.05172	Sterimol/L: 14.1121

Surface and Volume Properties
Accessible surface: 531.566	Positive charged surface: 285.433	Negative charged surface: 246.133	Volume: 279.625
Hydrophobic surface: 371.048	Hydrophilic surface: 160.518

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.