MMsINC Database Search


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MMsINC code: MMs00066482

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S1c2c(NC(=O)C1CC(O)=O)cccc2

InChI:

InChI=1/C10H9NO3S/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0487 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -2.63497	SlogP: 1.5741	Reactive groups: 0

Topological Properties
Globularity: 0.122999	Sterimol/B1: 2.51815	Sterimol/B2: 3.51831	Sterimol/B3: 4.42394
Sterimol/B4: 5.27546	Sterimol/L: 11.2064

Surface and Volume Properties
Accessible surface: 389.977	Positive charged surface: 201.506	Negative charged surface: 188.471	Volume: 188.75
Hydrophobic surface: 206.65	Hydrophilic surface: 183.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00066483
ASINEX-ZINC00058250