MMsINC Database Search


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MMsINC code: MMs03404293

Type: Neutral
Formula: C₅H₁₀N₂O₂S-2

SMILES:

S(CC([NH-])C(O)=O)CC[NH-]

InChI:

InChI=1/C5H10N2O2S/c6-1-2-10-3-4(7)5(8)9/h4,6-7H,1-3H2,(H,8,9)/q-2/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5088 kcal/mol

Physical Properties
Molecular Weight: 162.213 g/mol	logS: -0.00976	SlogP: -0.2614	Reactive groups: 0

Topological Properties
Globularity: 0.0577351	Sterimol/B1: 2.85404	Sterimol/B2: 3.05964	Sterimol/B3: 3.25047
Sterimol/B4: 3.83854	Sterimol/L: 12.5142

Surface and Volume Properties
Accessible surface: 358.849	Positive charged surface: 218.712	Negative charged surface: 140.137	Volume: 147.375
Hydrophobic surface: 133.006	Hydrophilic surface: 225.843

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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.