MMsINC Database Search


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MMsINC code: MMs02726065

Type: Neutral
Formula: C₁₃H₁₀IN₃O₂S

SMILES:

Ic1ccccc1C(=O)NC(=S)Nc1ncccc1O

InChI:

InChI=1/C13H10IN3O2S/c14-9-5-2-1-4-8(9)12(19)17-13(20)16-11-10(18)6-3-7-15-11/h1-7,18H,(H2,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.039 kcal/mol

Physical Properties
Molecular Weight: 399.212 g/mol	logS: -4.50105	SlogP: 2.5186	Reactive groups: 0

Topological Properties
Globularity: 0.00128749	Sterimol/B1: 2.25218	Sterimol/B2: 2.51385	Sterimol/B3: 2.70421
Sterimol/B4: 7.12984	Sterimol/L: 16.2258

Surface and Volume Properties
Accessible surface: 518.084	Positive charged surface: 255.368	Negative charged surface: 262.716	Volume: 272.625
Hydrophobic surface: 372.59	Hydrophilic surface: 145.494

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.