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MMsINC code: MMs02315281

Type: Neutral
Formula: C₁₂H₁₄N₄O₄S₂

SMILES:

S(CC(=O)Nc1cc(NC(=O)CSC(=O)N)ccc1)C(=O)N

InChI:

InChI=1/C12H14N4O4S2/c13-11(19)21-5-9(17)15-7-2-1-3-8(4-7)16-10(18)6-22-12(14)20/h1-4H,5-6H2,(H2,13,19)(H2,14,20)(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.274 kcal/mol

Physical Properties
Molecular Weight: 342.4 g/mol	logS: -4.44186	SlogP: 1.1874	Reactive groups: 0

Topological Properties
Globularity: 0.0175186	Sterimol/B1: 2.47374	Sterimol/B2: 2.48324	Sterimol/B3: 3.27819
Sterimol/B4: 8.7438	Sterimol/L: 19.0549

Surface and Volume Properties
Accessible surface: 584.003	Positive charged surface: 343.361	Negative charged surface: 240.642	Volume: 282.375
Hydrophobic surface: 202.618	Hydrophilic surface: 381.385

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.