MMsINC Database Search


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MMsINC code: MMs03082014

Type: Ionized
Formula: C₉H₈IO₂S-

SMILES:

Ic1ccc(cc1)CC(S)C(=O)[O-]

InChI:

InChI=1/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8903 kcal/mol

Physical Properties
Molecular Weight: 307.131 g/mol	logS: -3.65618	SlogP: 0.88197	Reactive groups: 1

Topological Properties
Globularity: 0.0781198	Sterimol/B1: 2.45622	Sterimol/B2: 2.75681	Sterimol/B3: 4.02128
Sterimol/B4: 4.85083	Sterimol/L: 13.2568

Surface and Volume Properties
Accessible surface: 410.279	Positive charged surface: 136.597	Negative charged surface: 273.682	Volume: 201.75
Hydrophobic surface: 282.113	Hydrophilic surface: 128.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03082013
PUBCHEM-ZINC03873624