MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02243077

Type: Ionized
Formula: C₅H₄NO₄S₂-

SMILES:

S1SC(=O)N(C(C(=O)[O-])C)C1=O

InChI:

InChI=1/C5H5NO4S2/c1-2(3(7)8)6-4(9)11-12-5(6)10/h2H,1H3,(H,7,8)/p-1/t2-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.22714 kcal/mol

Physical Properties
Molecular Weight: 206.222 g/mol	logS: -2.98437	SlogP: 0.0618	Reactive groups: 1

Topological Properties
Globularity: 0.375666	Sterimol/B1: 2.1673	Sterimol/B2: 3.38438	Sterimol/B3: 4.23795
Sterimol/B4: 4.96891	Sterimol/L: 9.86693

Surface and Volume Properties
Accessible surface: 332.972	Positive charged surface: 92.1572	Negative charged surface: 240.815	Volume: 148.25
Hydrophobic surface: 163.443	Hydrophilic surface: 169.529

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

MMs02243076
NCID-ZINC01587146