MMsINC Database Search


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MMsINC code: MMs02977729

Type: Neutral
Formula: C₁₅H₁₀INO₃S

SMILES:

Ic1ccc(S(Oc2c3ncccc3ccc2)(=O)=O)cc1

InChI:

InChI=1/C15H10INO3S/c16-12-6-8-13(9-7-12)21(18,19)20-14-5-1-3-11-4-2-10-17-15(11)14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2282 kcal/mol

Physical Properties
Molecular Weight: 411.219 g/mol	logS: -5.06227	SlogP: 3.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0684395	Sterimol/B1: 2.31211	Sterimol/B2: 2.42745	Sterimol/B3: 4.15905
Sterimol/B4: 7.14035	Sterimol/L: 15.551

Surface and Volume Properties
Accessible surface: 509.858	Positive charged surface: 209.69	Negative charged surface: 294.914	Volume: 280.875
Hydrophobic surface: 432.501	Hydrophilic surface: 77.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.