MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02980550

Type: Neutral
Formula: C₁₄H₁₄INO₂S

SMILES:

Ic1ccc(cc1)C(=O)NCCSCc1occc1

InChI:

InChI=1/C14H14INO2S/c15-12-5-3-11(4-6-12)14(17)16-7-9-19-10-13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2658 kcal/mol

Physical Properties
Molecular Weight: 387.241 g/mol	logS: -5.03388	SlogP: 3.8138	Reactive groups: 0

Topological Properties
Globularity: 0.0204449	Sterimol/B1: 2.9849	Sterimol/B2: 3.49804	Sterimol/B3: 3.77775
Sterimol/B4: 4.3149	Sterimol/L: 20.1695

Surface and Volume Properties
Accessible surface: 570.068	Positive charged surface: 259.738	Negative charged surface: 310.33	Volume: 284.875
Hydrophobic surface: 478.225	Hydrophilic surface: 91.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.