MMsINC Database Search


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MMsINC code: MMs00271818

Type: Neutral
Formula: C₁₁H₁₀N₂O₄S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(C)C1=O

InChI:

InChI=1/C11H10N2O4S/c1-13-9(14)8(18-11(13)17)12-7-5-3-2-4-6(7)10(15)16/h2-5,8,12H,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0859 kcal/mol

Physical Properties
Molecular Weight: 266.277 g/mol	logS: -2.68204	SlogP: 1.448	Reactive groups: 0

Topological Properties
Globularity: 0.130459	Sterimol/B1: 3.52034	Sterimol/B2: 4.06603	Sterimol/B3: 4.76634
Sterimol/B4: 4.93899	Sterimol/L: 12.6552

Surface and Volume Properties
Accessible surface: 432.476	Positive charged surface: 254.076	Negative charged surface: 178.4	Volume: 219.5
Hydrophobic surface: 232.553	Hydrophilic surface: 199.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00271819
ASINEX-ZINC02458568