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MMsINC code: MMs02308124

Type: Ionized
Formula: C₆H₇NO₄S₂-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8286 kcal/mol

Physical Properties
Molecular Weight: 221.257 g/mol	logS: -2.44041	SlogP: -2.516	Reactive groups: 0

Topological Properties
Globularity: 0.0402477	Sterimol/B1: 2.96724	Sterimol/B2: 3.11864	Sterimol/B3: 3.16935
Sterimol/B4: 5.21942	Sterimol/L: 14.517

Surface and Volume Properties
Accessible surface: 402.689	Positive charged surface: 166.596	Negative charged surface: 236.093	Volume: 174.875
Hydrophobic surface: 101.999	Hydrophilic surface: 300.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs02308123
NCID-ZINC01672024