MMsINC Database Search


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MMsINC code: MMs01569406

Type: Neutral
Formula: C₁₂H₈INO₃S

SMILES:

Ic1ccccc1C(ONC(=O)c1sccc1)=O

InChI:

InChI=1/C12H8INO3S/c13-9-5-2-1-4-8(9)12(16)17-14-11(15)10-6-3-7-18-10/h1-7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8147 kcal/mol

Physical Properties
Molecular Weight: 373.17 g/mol	logS: -4.61719	SlogP: 2.8545	Reactive groups: 0

Topological Properties
Globularity: 1.46849e-07	Sterimol/B1: 2.35479	Sterimol/B2: 2.36121	Sterimol/B3: 2.53403
Sterimol/B4: 7.09786	Sterimol/L: 15.8683

Surface and Volume Properties
Accessible surface: 491.947	Positive charged surface: 182.234	Negative charged surface: 309.713	Volume: 246.875
Hydrophobic surface: 417.552	Hydrophilic surface: 74.395

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

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: no related molecules available.