MMsINC Database Search


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MMsINC code: MMs02977754

Type: Neutral
Formula: C₁₅H₁₁IN₂O₃S

SMILES:

Ic1ccccc1C(=O)NC(=S)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H11IN2O3S/c16-11-7-3-1-5-9(11)13(19)18-15(22)17-12-8-4-2-6-10(12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.676 kcal/mol

Physical Properties
Molecular Weight: 426.234 g/mol	logS: -5.77928	SlogP: 3.1162	Reactive groups: 0

Topological Properties
Globularity: 0.021214	Sterimol/B1: 2.59488	Sterimol/B2: 3.82533	Sterimol/B3: 4.21414
Sterimol/B4: 6.27352	Sterimol/L: 16.2065

Surface and Volume Properties
Accessible surface: 544.865	Positive charged surface: 247.687	Negative charged surface: 297.177	Volume: 294.25
Hydrophobic surface: 376.581	Hydrophilic surface: 168.284

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02977755
PUBCHEM-ZINC02999036