MMsINC Database Search


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MMsINC code: MMs02312232

Type: Ionized
Formula: C₆H₅N₂O₃S-

SMILES:

S(C)C1=NC(=O)NC(=C1)C(=O)[O-]

InChI:

InChI=1/C6H6N2O3S/c1-12-4-2-3(5(9)10)7-6(11)8-4/h2H,1H3,(H,9,10)(H,7,8,11)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.33281 kcal/mol

Physical Properties
Molecular Weight: 185.183 g/mol	logS: -2.26953	SlogP: -0.8951	Reactive groups: 0

Topological Properties
Globularity: 0.0149163	Sterimol/B1: 2.37714	Sterimol/B2: 2.38085	Sterimol/B3: 3.58607
Sterimol/B4: 4.99418	Sterimol/L: 11.6793

Surface and Volume Properties
Accessible surface: 340.618	Positive charged surface: 144.99	Negative charged surface: 195.628	Volume: 147
Hydrophobic surface: 117.745	Hydrophilic surface: 222.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02312231
NCID-ZINC01677180