MMsINC Database Search


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MMsINC code: MMs03206655

Type: Neutral
Formula: C₆H₁₂N₂O₃S₂

SMILES:

SCC(N)C(=O)NC(C(O)=O)CS

InChI:

InChI=1/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3896 kcal/mol

Physical Properties
Molecular Weight: 224.305 g/mol	logS: -1.42723	SlogP: -1.2573	Reactive groups: 1

Topological Properties
Globularity: 0.0718776	Sterimol/B1: 2.80916	Sterimol/B2: 3.07003	Sterimol/B3: 3.25456
Sterimol/B4: 5.61004	Sterimol/L: 12.0566

Surface and Volume Properties
Accessible surface: 411.935	Positive charged surface: 254.029	Negative charged surface: 157.905	Volume: 188.625
Hydrophobic surface: 157.913	Hydrophilic surface: 254.022

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

MMs03206656
PUBCHEM-ZINC05131766