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MMsINC code: MMs02749976

Type: Neutral
Formula: C₁₄H₂₀N₄O₄S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C14H20N4O4S2/c1-2-22-14(19)18-9-7-17(8-10-18)13(23)16-11-3-5-12(6-4-11)24(15,20)21/h3-6H,2,7-10H2,1H3,(H,16,23)(H2,15,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2703 kcal/mol

Physical Properties
Molecular Weight: 372.47 g/mol	logS: -3.62184	SlogP: 0.8049	Reactive groups: 0

Topological Properties
Globularity: 0.0897197	Sterimol/B1: 2.06233	Sterimol/B2: 3.8387	Sterimol/B3: 3.96662
Sterimol/B4: 9.53538	Sterimol/L: 16.5338

Surface and Volume Properties
Accessible surface: 616.619	Positive charged surface: 381.332	Negative charged surface: 235.287	Volume: 320.875
Hydrophobic surface: 342.59	Hydrophilic surface: 274.029

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

MMs02749977
PUBCHEM-ZINC00986510