MMsINC Database Search


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MMsINC code: MMs03403918

Type: Ionized
Formula: C₅H₈N₃O₂S-

SMILES:

S=C(NN\C(=C\C)\C(=O)[O-])N

InChI:

InChI=1/C5H9N3O2S/c1-2-3(4(9)10)7-8-5(6)11/h2,7H,1H3,(H,9,10)(H3,6,8,11)/p-1/b3-2+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4757 kcal/mol

Physical Properties
Molecular Weight: 174.204 g/mol	logS: -1.09613	SlogP: -2.0221	Reactive groups: 0

Topological Properties
Globularity: 0.15843	Sterimol/B1: 2.77017	Sterimol/B2: 2.87405	Sterimol/B3: 3.50492
Sterimol/B4: 5.78901	Sterimol/L: 10.9049

Surface and Volume Properties
Accessible surface: 353.739	Positive charged surface: 171.684	Negative charged surface: 182.055	Volume: 150.875
Hydrophobic surface: 93.2437	Hydrophilic surface: 260.4953

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs03403917
PUBCHEM-ZINC05828447