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MMsINC code: MMs02401748

Type: Neutral
Formula: C₆H₉NO₄S₂

SMILES:

SC(=S)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C6H9NO4S2/c8-4(9)2-1-3(5(10)11)7-6(12)13/h3H,1-2H2,(H,8,9)(H,10,11)(H2,7,12,13)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8103 kcal/mol

Physical Properties
Molecular Weight: 223.273 g/mol	logS: -2.11786	SlogP: 0.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0977792	Sterimol/B1: 2.79887	Sterimol/B2: 4.03287	Sterimol/B3: 4.35758
Sterimol/B4: 5.5186	Sterimol/L: 11.5078

Surface and Volume Properties
Accessible surface: 398.255	Positive charged surface: 183.545	Negative charged surface: 214.71	Volume: 178.375
Hydrophobic surface: 88.0495	Hydrophilic surface: 310.2055

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02401749
NCID-ZINC04769019