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MMsINC code: MMs03404592

Type: Neutral
Formula: C₇H₁₁NO₄S₂

SMILES:

SCC(=O)C(NC(=O)CS)CC(O)=O

InChI:

InChI=1/C7H11NO4S2/c9-5(2-13)4(1-7(11)12)8-6(10)3-14/h4,13-14H,1-3H2,(H,8,10)(H,11,12)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4544 kcal/mol

Physical Properties
Molecular Weight: 237.3 g/mol	logS: -1.94914	SlogP: -0.6254	Reactive groups: 1

Topological Properties
Globularity: 0.0971155	Sterimol/B1: 2.61424	Sterimol/B2: 3.52337	Sterimol/B3: 4.50172
Sterimol/B4: 6.567	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 432.792	Positive charged surface: 235.936	Negative charged surface: 196.856	Volume: 197.375
Hydrophobic surface: 175.837	Hydrophilic surface: 256.955

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03404593
PUBCHEM-ZINC05829473