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MMsINC code: MMs03454145

Type: Ionized
Formula: C₁₆H₂₁N₆O₂S₂+

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C16H20N6O2S2/c1-21-9-11-22(12-10-21)16(25)19-13-3-5-14(6-4-13)26(23,24)20-15-17-7-2-8-18-15/h2-8H,9-12H2,1H3,(H,19,25)(H,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4848 kcal/mol

Physical Properties
Molecular Weight: 393.516 g/mol	logS: -3.96456	SlogP: -0.1955	Reactive groups: 0

Topological Properties
Globularity: 0.101194	Sterimol/B1: 3.15577	Sterimol/B2: 4.13809	Sterimol/B3: 4.50086
Sterimol/B4: 8.06357	Sterimol/L: 14.6104

Surface and Volume Properties
Accessible surface: 610.566	Positive charged surface: 406.803	Negative charged surface: 203.763	Volume: 351.75
Hydrophobic surface: 372.385	Hydrophilic surface: 238.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03454144
PUBCHEM-ZINC05940923