MMsINC Database Search


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MMsINC code: MMs02625413

Type: Neutral
Formula: C₁₁H₁₄N₄O₂S₂

SMILES:

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

InChI:

InChI=1/C11H14N4O2S2/c1-7(2)10-13-14-11(18-10)15-19(16,17)9-5-3-8(12)4-6-9/h3-7H,12H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8294 kcal/mol

Physical Properties
Molecular Weight: 298.391 g/mol	logS: -3.10164	SlogP: 2.0445	Reactive groups: 0

Topological Properties
Globularity: 0.0821734	Sterimol/B1: 2.81524	Sterimol/B2: 2.97991	Sterimol/B3: 4.41774
Sterimol/B4: 7.15049	Sterimol/L: 13.6935

Surface and Volume Properties
Accessible surface: 503.177	Positive charged surface: 274.321	Negative charged surface: 228.856	Volume: 252.125
Hydrophobic surface: 290.473	Hydrophilic surface: 212.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.