MMsINC Database Search


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MMsINC code: MMs02336479

Type: Neutral
Formula: C₆H₁₀N₂O₃S₂

SMILES:

S1SCC(NC(=O)C(N)C1)C(O)=O

InChI:

InChI=1/C6H10N2O3S2/c7-3-1-12-13-2-4(6(10)11)8-5(3)9/h3-4H,1-2,7H2,(H,8,9)(H,10,11)/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1063 kcal/mol

Physical Properties
Molecular Weight: 222.289 g/mol	logS: -1.69483	SlogP: -0.7219	Reactive groups: 1

Topological Properties
Globularity: 0.255375	Sterimol/B1: 2.92185	Sterimol/B2: 3.78603	Sterimol/B3: 4.32983
Sterimol/B4: 4.58897	Sterimol/L: 9.43257

Surface and Volume Properties
Accessible surface: 367.119	Positive charged surface: 198.12	Negative charged surface: 168.999	Volume: 175.625
Hydrophobic surface: 81.8144	Hydrophilic surface: 285.3046

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

MMs02336480
NCID-ZINC01708690