MMsINC Database Search


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MMsINC code: MMs00099278

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S₂

SMILES:

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

InChI:

InChI=1/C12H15N3O2S2/c1-8(2)11-13-14-12(18-11)15-19(16,17)10-6-4-9(3)5-7-10/h4-8H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.293 kcal/mol

Physical Properties
Molecular Weight: 297.403 g/mol	logS: -3.85468	SlogP: 2.77072	Reactive groups: 0

Topological Properties
Globularity: 0.0797137	Sterimol/B1: 2.30361	Sterimol/B2: 3.46507	Sterimol/B3: 3.75175
Sterimol/B4: 8.07726	Sterimol/L: 14.0711

Surface and Volume Properties
Accessible surface: 515.26	Positive charged surface: 270.76	Negative charged surface: 244.5	Volume: 261.125
Hydrophobic surface: 365.875	Hydrophilic surface: 149.385

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.