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MMsINC code: MMs02308123

Type: Neutral
Formula: C₆H₉NO₄S₂

SMILES:

S(CCC(O)=O)C(=S)NCC(O)=O

InChI:

InChI=1/C6H9NO4S2/c8-4(9)1-2-13-6(12)7-3-5(10)11/h1-3H2,(H,7,12)(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6428 kcal/mol

Physical Properties
Molecular Weight: 223.273 g/mol	logS: -1.91951	SlogP: 0.1534	Reactive groups: 0

Topological Properties
Globularity: 0.0154584	Sterimol/B1: 2.37495	Sterimol/B2: 2.37526	Sterimol/B3: 2.56753
Sterimol/B4: 4.77039	Sterimol/L: 15.4536

Surface and Volume Properties
Accessible surface: 408.029	Positive charged surface: 215.395	Negative charged surface: 192.634	Volume: 180.125
Hydrophobic surface: 93.9275	Hydrophilic surface: 314.1015

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02308124
NCID-ZINC01672024