MMsINC Database Search


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MMsINC code: MMs02401890

Type: Neutral
Formula: C₁₅H₁₂I₂O₃S

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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4266 kcal/mol

Physical Properties
Molecular Weight: 526.132 g/mol	logS: -5.85258	SlogP: 4.38937	Reactive groups: 0

Topological Properties
Globularity: 0.171231	Sterimol/B1: 3.50107	Sterimol/B2: 4.71243	Sterimol/B3: 5.54915
Sterimol/B4: 6.62542	Sterimol/L: 14.0449

Surface and Volume Properties
Accessible surface: 576.789	Positive charged surface: 217.373	Negative charged surface: 359.415	Volume: 319.125
Hydrophobic surface: 447.793	Hydrophilic surface: 128.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02401891
NCID-ZINC04769161