MMsINC Database Search


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MMsINC code: MMs03268944

Type: Neutral
Formula: C₁₂H₂₂N₄O₄S₂

SMILES:

S(SCC(NC(=O)C)C(=O)NC)CC(NC(=O)C)C(=O)NC

InChI:

InChI=1/C12H22N4O4S2/c1-7(17)15-9(11(19)13-3)5-21-22-6-10(12(20)14-4)16-8(2)18/h9-10H,5-6H2,1-4H3,(H,13,19)(H,14,20)(H,15,17)(H,16,18)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5108 kcal/mol

Physical Properties
Molecular Weight: 350.464 g/mol	logS: -2.39122	SlogP: -1.1308	Reactive groups: 1

Topological Properties
Globularity: 0.064272	Sterimol/B1: 2.41142	Sterimol/B2: 2.79092	Sterimol/B3: 3.97581
Sterimol/B4: 8.91548	Sterimol/L: 14.4432

Surface and Volume Properties
Accessible surface: 621.592	Positive charged surface: 420.115	Negative charged surface: 201.478	Volume: 316.875
Hydrophobic surface: 403.178	Hydrophilic surface: 218.414

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.