MMsINC Database Search


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MMsINC code: MMs02209032

Type: Ionized
Formula: C₁₁H₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2C(=O)C(=CC2=O)C)cc1

InChI:

InChI=1/C11H9N2O4S/c1-7-6-10(14)13(11(7)15)8-2-4-9(5-3-8)18(12,16)17/h2-6H,1H3,(H-,12,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6516 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.7909	SlogP: 0.4777	Reactive groups: 1

Topological Properties
Globularity: 0.0253499	Sterimol/B1: 2.717	Sterimol/B2: 2.83235	Sterimol/B3: 3.30813
Sterimol/B4: 5.36876	Sterimol/L: 14.494

Surface and Volume Properties
Accessible surface: 439.811	Positive charged surface: 187.222	Negative charged surface: 252.588	Volume: 216.875
Hydrophobic surface: 261.997	Hydrophilic surface: 177.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02209031
NANOSIN-ZINC04661013