MMsINC Database Search


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MMsINC code: MMs01047524

Type: Ionized
Formula: C₈H₉N₂O₂S-

SMILES:

S(C)c1nc(CC)c(cn1)C(=O)[O-]

InChI:

InChI=1/C8H10N2O2S/c1-3-6-5(7(11)12)4-9-8(10-6)13-2/h4H,3H2,1-2H3,(H,11,12)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.213409 kcal/mol

Physical Properties
Molecular Weight: 197.238 g/mol	logS: -2.65589	SlogP: 0.12437	Reactive groups: 0

Topological Properties
Globularity: 0.058488	Sterimol/B1: 2.256	Sterimol/B2: 2.40861	Sterimol/B3: 3.45751
Sterimol/B4: 6.64271	Sterimol/L: 11.8363

Surface and Volume Properties
Accessible surface: 384.293	Positive charged surface: 215.149	Negative charged surface: 169.144	Volume: 176.5
Hydrophobic surface: 218.522	Hydrophilic surface: 165.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01047523
CHEMDIV-ZINC06857910