MMsINC Database Search


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MMsINC code: MMs00844578

Type: Ionized
Formula: C₁₂H₁₁N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1occc1

InChI:

InChI=1/C12H12N2O4S/c13-19(16,17)10-5-3-9(4-6-10)8-14-12(15)11-2-1-7-18-11/h1-7H,8H2,(H3,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1401 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -3.30148	SlogP: 1.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0726026	Sterimol/B1: 3.25511	Sterimol/B2: 3.54692	Sterimol/B3: 3.75087
Sterimol/B4: 5.43651	Sterimol/L: 16.0577

Surface and Volume Properties
Accessible surface: 496.387	Positive charged surface: 221.831	Negative charged surface: 274.556	Volume: 238.875
Hydrophobic surface: 328.889	Hydrophilic surface: 167.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs00844577
CHEMDIV-ZINC00226548