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MMsINC code: MMs02687694

Type: Neutral
Formula: C₁₂H₁₉N₅O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)NN2CCN(CC2)C)cc1

InChI:

InChI=1/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0157 kcal/mol

Physical Properties
Molecular Weight: 329.449 g/mol	logS: -2.50947	SlogP: -0.2172	Reactive groups: 0

Topological Properties
Globularity: 0.064334	Sterimol/B1: 2.34322	Sterimol/B2: 3.1335	Sterimol/B3: 4.16406
Sterimol/B4: 6.83872	Sterimol/L: 16.7726

Surface and Volume Properties
Accessible surface: 557.125	Positive charged surface: 369.94	Negative charged surface: 187.185	Volume: 285.125
Hydrophobic surface: 342.161	Hydrophilic surface: 214.964

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

MMs02687695
PUBCHEM-ZINC00467584