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MMsINC code: MMs01270917

Type: Neutral
Formula: C₁₆H₁₅N₅O₃S₃

SMILES:

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

InChI:

InChI=1/C16H15N5O3S3/c17-27(23,24)13-8-6-12(7-9-13)18-14(22)10-25-16-21-20-15(26-16)19-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,22)(H,19,20)(H2,17,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5433 kcal/mol

Physical Properties
Molecular Weight: 421.526 g/mol	logS: -6.78959	SlogP: 2.6599	Reactive groups: 0

Topological Properties
Globularity: 0.016209	Sterimol/B1: 2.40796	Sterimol/B2: 2.8027	Sterimol/B3: 3.43766
Sterimol/B4: 6.7176	Sterimol/L: 22.7604

Surface and Volume Properties
Accessible surface: 673.707	Positive charged surface: 331.115	Negative charged surface: 342.592	Volume: 347.625
Hydrophobic surface: 395.636	Hydrophilic surface: 278.071

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01270918
ENAMINE-ZINC02644201