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MMsINC code: MMs03206849

Type: Neutral
Formula: C₇H₁₁NO₆S

SMILES:

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

InChI:

InChI=1/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4422 kcal/mol

Physical Properties
Molecular Weight: 237.232 g/mol	logS: -0.14322	SlogP: -0.9406	Reactive groups: 0

Topological Properties
Globularity: 0.0698644	Sterimol/B1: 2.94049	Sterimol/B2: 3.03898	Sterimol/B3: 4.30186
Sterimol/B4: 4.76454	Sterimol/L: 12.5004

Surface and Volume Properties
Accessible surface: 418.938	Positive charged surface: 251.072	Negative charged surface: 167.866	Volume: 190.5
Hydrophobic surface: 85.4809	Hydrophilic surface: 333.4571

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs03206850
PUBCHEM-ZINC05131922