MMsINC Database Search


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MMsINC code: MMs03470983

Type: Neutral
Formula: C₅H₁₁N₂O₂S-

SMILES:

[SH+](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/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.80888 kcal/mol

Physical Properties
Molecular Weight: 163.221 g/mol	logS: 0.12404	SlogP: -1.1797	Reactive groups: 0

Topological Properties
Globularity: 0.057611	Sterimol/B1: 2.85388	Sterimol/B2: 3.05531	Sterimol/B3: 3.19399
Sterimol/B4: 3.8807	Sterimol/L: 12.5247

Surface and Volume Properties
Accessible surface: 359.562	Positive charged surface: 224.919	Negative charged surface: 134.644	Volume: 149.625
Hydrophobic surface: 145.182	Hydrophilic surface: 214.38

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 1
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.