MMsINC Database Search


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MMsINC code: MMs01120260

Type: Ionized
Formula: C₉H₁₁N₂O₄S-

SMILES:

s1cc(nc1NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-5(4-16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6769 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -2.49956	SlogP: 0.8536	Reactive groups: 0

Topological Properties
Globularity: 0.0624642	Sterimol/B1: 2.3782	Sterimol/B2: 3.12301	Sterimol/B3: 4.61547
Sterimol/B4: 4.9189	Sterimol/L: 14.6288

Surface and Volume Properties
Accessible surface: 440.427	Positive charged surface: 226.908	Negative charged surface: 213.519	Volume: 208.875
Hydrophobic surface: 226.755	Hydrophilic surface: 213.672

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:

MMs01120259
COMBIBLOCK-ZINC01420756