MMsINC Database Search


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MMsINC code: MMs02687695

Type: Ionized
Formula: C₁₂H₁₉N₅O₂S₂

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)NN2CC[NH+](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,(H4,13,14,15,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5073 kcal/mol

Physical Properties
Molecular Weight: 329.449 g/mol	logS: -2.50947	SlogP: -1.3101	Reactive groups: 0

Topological Properties
Globularity: 0.0605584	Sterimol/B1: 2.32287	Sterimol/B2: 3.53621	Sterimol/B3: 3.69906
Sterimol/B4: 8.10025	Sterimol/L: 16.235

Surface and Volume Properties
Accessible surface: 561.787	Positive charged surface: 336.613	Negative charged surface: 225.175	Volume: 294.625
Hydrophobic surface: 328.746	Hydrophilic surface: 233.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02687694
PUBCHEM-ZINC00467584