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MMsINC code: MMs02777184

Type: Neutral
Formula: C₁₆H₁₉N₅O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C16H19N5O2S2/c17-25(22,23)14-6-4-13(5-7-14)19-16(24)21-11-9-20(10-12-21)15-3-1-2-8-18-15/h1-8H,9-12H2,(H,19,24)(H2,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.942 kcal/mol

Physical Properties
Molecular Weight: 377.493 g/mol	logS: -3.9261	SlogP: 1.248	Reactive groups: 0

Topological Properties
Globularity: 0.0690247	Sterimol/B1: 2.54769	Sterimol/B2: 3.7758	Sterimol/B3: 4.16365
Sterimol/B4: 8.72732	Sterimol/L: 17.8817

Surface and Volume Properties
Accessible surface: 603.09	Positive charged surface: 362.561	Negative charged surface: 240.529	Volume: 329.625
Hydrophobic surface: 370.726	Hydrophilic surface: 232.364

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

MMs02777185
PUBCHEM-ZINC01136940