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MMsINC code: MMs02852087

Type: Neutral
Formula: C₇H₁₃NO₄S

SMILES:

S(C(CC(O)=O)C)CC(N)C(O)=O

InChI:

InChI=1/C7H13NO4S/c1-4(2-6(9)10)13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5506 kcal/mol

Physical Properties
Molecular Weight: 207.25 g/mol	logS: -0.47459	SlogP: -0.0053	Reactive groups: 0

Topological Properties
Globularity: 0.0601865	Sterimol/B1: 2.0581	Sterimol/B2: 2.83018	Sterimol/B3: 3.02429
Sterimol/B4: 6.1704	Sterimol/L: 12.5493

Surface and Volume Properties
Accessible surface: 408.685	Positive charged surface: 263.758	Negative charged surface: 144.927	Volume: 181.125
Hydrophobic surface: 134.54	Hydrophilic surface: 274.145

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02852088
PUBCHEM-ZINC02015807