MMsINC Database Search


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MMsINC code: MMs00271786

Type: Ionized
Formula: C₁₁H₉N₂O₄S-

SMILES:

S1C(Nc2ccccc2)C(=O)N(CC(=O)[O-])C1=O

InChI:

InChI=1/C11H10N2O4S/c14-8(15)6-13-10(16)9(18-11(13)17)12-7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6798 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.96893	SlogP: -0.1301	Reactive groups: 0

Topological Properties
Globularity: 0.075882	Sterimol/B1: 3.99926	Sterimol/B2: 4.01742	Sterimol/B3: 4.15414
Sterimol/B4: 4.80115	Sterimol/L: 12.7179

Surface and Volume Properties
Accessible surface: 433.422	Positive charged surface: 193.684	Negative charged surface: 239.738	Volume: 221.5
Hydrophobic surface: 236.82	Hydrophilic surface: 196.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00271785
ASINEX-ZINC02455797