MMsINC Database Search


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MMsINC code: MMs00396744

Type: Neutral
Formula: C₁₁H₁₀N₂O₃S

SMILES:

S1C(C)C(=O)N=C1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H10N2O3S/c1-6-9(14)13-11(17-6)12-8-4-2-7(3-5-8)10(15)16/h2-6H,1H3,(H,15,16)(H,12,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9263 kcal/mol

Physical Properties
Molecular Weight: 250.278 g/mol	logS: -3.56234	SlogP: 1.8146	Reactive groups: 0

Topological Properties
Globularity: 0.0291201	Sterimol/B1: 2.39002	Sterimol/B2: 3.41443	Sterimol/B3: 3.56263
Sterimol/B4: 4.79846	Sterimol/L: 14.9833

Surface and Volume Properties
Accessible surface: 450.825	Positive charged surface: 241.384	Negative charged surface: 209.441	Volume: 217
Hydrophobic surface: 211.766	Hydrophilic surface: 239.059

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

MMs00396745
ASINEX-ZINC04893245