MMsINC Database Search


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MMsINC code: MMs03691009

Type: Neutral
Formula: C₅H₁₂N₂O₂S

SMILES:

[SH+](CC([NH-])C(O)=O)CCN

InChI:

InChI=1/C5H11N2O2S/c6-1-2-10-3-4(7)5(8)9/h4,7H,1-3,6H2,(H,8,9)/q-1/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.68159 kcal/mol

Physical Properties
Molecular Weight: 164.229 g/mol	logS: 0.14843	SlogP: -1.5039	Reactive groups: 0

Topological Properties
Globularity: 0.052763	Sterimol/B1: 2.81229	Sterimol/B2: 3.0529	Sterimol/B3: 3.47725
Sterimol/B4: 3.66048	Sterimol/L: 12.4633

Surface and Volume Properties
Accessible surface: 364.146	Positive charged surface: 253.058	Negative charged surface: 111.089	Volume: 152.375
Hydrophobic surface: 141.931	Hydrophilic surface: 222.215

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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.