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MMsINC code: MMs03263519

Type: Ionized
Formula: C₇H₉NO₄S-2

SMILES:

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

InChI:

InChI=1/C7H11NO4S/c1-4(9)8(5(2)10)6(3-13)7(11)12/h6,13H,3H2,1-2H3,(H,11,12)/p-2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2928 kcal/mol

Physical Properties
Molecular Weight: 203.218 g/mol	logS: -1.4377	SlogP: -1.9532	Reactive groups: 0

Topological Properties
Globularity: 0.361628	Sterimol/B1: 2.80689	Sterimol/B2: 4.19741	Sterimol/B3: 4.91796
Sterimol/B4: 5.54915	Sterimol/L: 9.29138

Surface and Volume Properties
Accessible surface: 357.967	Positive charged surface: 133.5	Negative charged surface: 224.467	Volume: 173.25
Hydrophobic surface: 156.98	Hydrophilic surface: 200.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
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:

MMs03263517
PUBCHEM-ZINC05419887