MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03210530

Type: Ionized
Formula: C₅H₁₀NO₂S-

SMILES:

[S-]CC([NH2+]CC)C(=O)[O-]

InChI:

InChI=1/C5H11NO2S/c1-2-6-4(3-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.00675 kcal/mol

Physical Properties
Molecular Weight: 148.206 g/mol	logS: -1.03885	SlogP: -2.7649	Reactive groups: 0

Topological Properties
Globularity: 0.16001	Sterimol/B1: 2.82646	Sterimol/B2: 3.19246	Sterimol/B3: 3.89485
Sterimol/B4: 4.87667	Sterimol/L: 9.49777

Surface and Volume Properties
Accessible surface: 325.44	Positive charged surface: 168.315	Negative charged surface: 157.125	Volume: 137.75
Hydrophobic surface: 144.76	Hydrophilic surface: 180.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03210529
PUBCHEM-ZINC05138525