MMsINC Database Search


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MMsINC code: MMs02359730

Type: Neutral
Formula: C₈H₁₅N₃O₅S₂

SMILES:

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

InChI:

InChI=1/C8H15N3O5S2/c9-1-6(12)11-5(8(15)16)3-18-17-2-4(10)7(13)14/h4-5H,1-3,9-10H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1617 kcal/mol

Physical Properties
Molecular Weight: 297.356 g/mol	logS: -1.23319	SlogP: -1.6922	Reactive groups: 1

Topological Properties
Globularity: 0.0872078	Sterimol/B1: 3.00854	Sterimol/B2: 4.13592	Sterimol/B3: 4.71604
Sterimol/B4: 5.81804	Sterimol/L: 13.3144

Surface and Volume Properties
Accessible surface: 490.219	Positive charged surface: 304.762	Negative charged surface: 185.457	Volume: 240.875
Hydrophobic surface: 127.784	Hydrophilic surface: 362.435

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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.