MMsINC Database Search


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MMsINC code: MMs02333824

Type: Ionized
Formula: C₁₂H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(N(C(=O)C)CC(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H14N2O6S/c1-8(15)13-10-3-5-11(6-4-10)21(19,20)14(9(2)16)7-12(17)18/h3-6H,7H2,1-2H3,(H,13,15)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1749 kcal/mol

Physical Properties
Molecular Weight: 313.31 g/mol	logS: -2.17717	SlogP: -1.0679	Reactive groups: 0

Topological Properties
Globularity: 0.0807232	Sterimol/B1: 2.69734	Sterimol/B2: 4.25804	Sterimol/B3: 4.57909
Sterimol/B4: 5.26364	Sterimol/L: 15.4435

Surface and Volume Properties
Accessible surface: 499.778	Positive charged surface: 236.829	Negative charged surface: 262.949	Volume: 261.25
Hydrophobic surface: 285.097	Hydrophilic surface: 214.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02333823
NCID-ZINC01705183