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MMsINC code: MMs03329632

Type: Ionized
Formula: C₁₂H₁₅N₂O₅S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2N/C(/O)=C/C(=O)C

InChI:

InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h4,7-8,10,13,16H,1-3H3,(H,18,19)/p-1/b6-4-/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4397 kcal/mol

Physical Properties
Molecular Weight: 299.327 g/mol	logS: -2.07963	SlogP: -1.2548	Reactive groups: 1

Topological Properties
Globularity: 0.0956409	Sterimol/B1: 2.85417	Sterimol/B2: 4.19889	Sterimol/B3: 4.30894
Sterimol/B4: 4.37811	Sterimol/L: 14.6732

Surface and Volume Properties
Accessible surface: 494.83	Positive charged surface: 235.138	Negative charged surface: 226.009	Volume: 257.5
Hydrophobic surface: 246.695	Hydrophilic surface: 248.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03329625
PUBCHEM-ZINC05631687