MMsINC Database Search


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MMsINC code: MMs02521261

Type: Ionized
Formula: C₉H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])N(C)C

InChI:

InChI=1/C9H12N2O4S/c1-11(2)16(14,15)10-8-5-3-7(4-6-8)9(12)13/h3-6,10H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.2754 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -1.22558	SlogP: -0.7316	Reactive groups: 0

Topological Properties
Globularity: 0.194804	Sterimol/B1: 2.42631	Sterimol/B2: 3.96363	Sterimol/B3: 4.0516
Sterimol/B4: 5.24728	Sterimol/L: 12.0904

Surface and Volume Properties
Accessible surface: 406.812	Positive charged surface: 222.169	Negative charged surface: 184.643	Volume: 206
Hydrophobic surface: 231.844	Hydrophilic surface: 174.968

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:

MMs02521260
NIH-ZINC00337897