MMsINC Database Search


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MMsINC code: MMs01409971

Type: Neutral
Formula: C₁₈H₁₉N₅O₃S₃

SMILES:

s1c(nnc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)Nc1ccccc1

InChI:

InChI=1/C18H19N5O3S3/c1-23(2)29(25,26)15-10-8-14(9-11-15)19-16(24)12-27-18-22-21-17(28-18)20-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,19,24)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0636 kcal/mol

Physical Properties
Molecular Weight: 449.58 g/mol	logS: -6.47654	SlogP: 3.2628	Reactive groups: 0

Topological Properties
Globularity: 0.0215817	Sterimol/B1: 2.91233	Sterimol/B2: 3.28518	Sterimol/B3: 4.44895
Sterimol/B4: 6.32351	Sterimol/L: 23.0906

Surface and Volume Properties
Accessible surface: 715.992	Positive charged surface: 402.657	Negative charged surface: 313.334	Volume: 385
Hydrophobic surface: 517.286	Hydrophilic surface: 198.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.