MMsINC Database Search


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MMsINC code: MMs03322612

Type: Ionized
Formula: C₅H₄N₃O₃S-

SMILES:

SC1=NC(=O)NC(C(=O)[O-])=C1N

InChI:

InChI=1/C5H5N3O3S/c6-1-2(4(9)10)7-5(11)8-3(1)12/h6H2,(H,9,10)(H2,7,8,11,12)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0617 kcal/mol

Physical Properties
Molecular Weight: 186.171 g/mol	logS: -2.02302	SlogP: -2.0419	Reactive groups: 0

Topological Properties
Globularity: 2.38863e-08	Sterimol/B1: 2.18485	Sterimol/B2: 2.18515	Sterimol/B3: 3.34544
Sterimol/B4: 5.67798	Sterimol/L: 9.97356

Surface and Volume Properties
Accessible surface: 316.125	Positive charged surface: 135.589	Negative charged surface: 180.536	Volume: 139.625
Hydrophobic surface: 40.1336	Hydrophilic surface: 275.9914

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

MMs03322611
PUBCHEM-ZINC05605471