MMsINC Database Search


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MMsINC code: MMs02401891

Type: Ionized
Formula: C₁₅H₁₁I₂O₃S-

SMILES:

Ic1cc(cc(I)c1O)CC(Sc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C15H12I2O3S/c16-11-6-9(7-12(17)14(11)18)8-13(15(19)20)21-10-4-2-1-3-5-10/h1-7,13,18H,8H2,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6425 kcal/mol

Physical Properties
Molecular Weight: 525.124 g/mol	logS: -6.11303	SlogP: 3.05467	Reactive groups: 0

Topological Properties
Globularity: 0.205541	Sterimol/B1: 2.48666	Sterimol/B2: 4.34748	Sterimol/B3: 5.49177
Sterimol/B4: 9.17566	Sterimol/L: 12.6314

Surface and Volume Properties
Accessible surface: 540.729	Positive charged surface: 176.557	Negative charged surface: 364.172	Volume: 318
Hydrophobic surface: 405.563	Hydrophilic surface: 135.166

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02401890
NCID-ZINC04769161