MMsINC Database Search


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MMsINC code: MMs00490896

Type: Ionized
Formula: C₈H₉N₂O₃S-

SMILES:

S=C1NC(=O)C(CCC(=O)[O-])=C(N1)C

InChI:

InChI=1/C8H10N2O3S/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.9845 kcal/mol

Physical Properties
Molecular Weight: 213.237 g/mol	logS: -1.98389	SlogP: -1.2052	Reactive groups: 0

Topological Properties
Globularity: 0.0947064	Sterimol/B1: 2.0204	Sterimol/B2: 2.74963	Sterimol/B3: 3.1911
Sterimol/B4: 6.63688	Sterimol/L: 13.1514

Surface and Volume Properties
Accessible surface: 389.565	Positive charged surface: 180.868	Negative charged surface: 208.697	Volume: 180.875
Hydrophobic surface: 126.153	Hydrophilic surface: 263.412

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

search links for this molecule:

Parent related molecule:

MMs00490895
CHEMBLOCK-ZINC00056266