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MMsINC code: MMs02365428

Type: Ionized
Formula: C₄H₉N₂O₃S-

SMILES:

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

InChI:

InChI=1/C4H10N2O3S/c1-10(6,9)2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/p-1/t3-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8321 kcal/mol

Physical Properties
Molecular Weight: 165.193 g/mol	logS: 0.22123	SlogP: -2.8243	Reactive groups: 0

Topological Properties
Globularity: 0.150548	Sterimol/B1: 2.64262	Sterimol/B2: 3.21865	Sterimol/B3: 3.33895
Sterimol/B4: 4.47264	Sterimol/L: 9.35246

Surface and Volume Properties
Accessible surface: 320.868	Positive charged surface: 169.716	Negative charged surface: 151.152	Volume: 136
Hydrophobic surface: 106.003	Hydrophilic surface: 214.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02365427
NCID-ZINC01757462