MMsINC Database Search


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MMsINC code: MMs02305809

Type: Ionized
Formula: C₁₂H₁₁N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N)ccc2NC(=O)C

InChI:

InChI=1/C12H12N2O4S/c1-7(15)14-12-5-4-11(13)9-3-2-8(6-10(9)12)19(16,17)18/h2-6H,13H2,1H3,(H,14,15)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7208 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -3.31468	SlogP: 1.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0210351	Sterimol/B1: 2.92873	Sterimol/B2: 3.14024	Sterimol/B3: 4.93327
Sterimol/B4: 6.43658	Sterimol/L: 12.3503

Surface and Volume Properties
Accessible surface: 463.417	Positive charged surface: 205.023	Negative charged surface: 246.989	Volume: 232.875
Hydrophobic surface: 250.635	Hydrophilic surface: 212.782

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:

MMs02305808
NCID-ZINC01669751