MMsINC Database Search


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MMsINC code: MMs02524373

Type: Neutral
Formula: C₁₁H₁₄N₄O₂S₃

SMILES:

s1c(nnc1SCCNS(=O)(=O)c1ccc(cc1)C)N

InChI:

InChI=1/C11H14N4O2S3/c1-8-2-4-9(5-3-8)20(16,17)13-6-7-18-11-15-14-10(12)19-11/h2-5,13H,6-7H2,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6463 kcal/mol

Physical Properties
Molecular Weight: 330.457 g/mol	logS: -4.77335	SlogP: 1.49932	Reactive groups: 0

Topological Properties
Globularity: 0.0512763	Sterimol/B1: 2.3578	Sterimol/B2: 3.2147	Sterimol/B3: 4.02239
Sterimol/B4: 7.34079	Sterimol/L: 18.2032

Surface and Volume Properties
Accessible surface: 552.867	Positive charged surface: 276.954	Negative charged surface: 275.914	Volume: 276.625
Hydrophobic surface: 305.325	Hydrophilic surface: 247.542

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.