MMsINC Database Search


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

MMsINC code: MMs03076171

Type: Neutral
Formula: C₉H₁₁IN₂O₄S

SMILES:

IC1=CN(C2SC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H11IN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2607 kcal/mol

Physical Properties
Molecular Weight: 370.167 g/mol	logS: -2.99902	SlogP: 0.1083	Reactive groups: 0

Topological Properties
Globularity: 0.141499	Sterimol/B1: 2.86933	Sterimol/B2: 3.143	Sterimol/B3: 4.48463
Sterimol/B4: 4.86938	Sterimol/L: 13.8298

Surface and Volume Properties
Accessible surface: 455.456	Positive charged surface: 241.2	Negative charged surface: 214.256	Volume: 232.875
Hydrophobic surface: 244.081	Hydrophilic surface: 211.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.