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MMsINC code: MMs00486261

Type: Neutral
Formula: C₁₀H₁₀INO₂S

SMILES:

Ic1cc(ccc1)C1SCC(N1)C(O)=O

InChI:

InChI=1/C10H10INO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.524 kcal/mol

Physical Properties
Molecular Weight: 335.165 g/mol	logS: -3.13419	SlogP: 2.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0737887	Sterimol/B1: 2.70188	Sterimol/B2: 3.03764	Sterimol/B3: 3.87852
Sterimol/B4: 6.58005	Sterimol/L: 12.9338

Surface and Volume Properties
Accessible surface: 450.544	Positive charged surface: 204.433	Negative charged surface: 246.111	Volume: 223
Hydrophobic surface: 300.671	Hydrophilic surface: 149.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00486262
CHEMBLOCK-ZINC00033530