MMsINC Database Search


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MMsINC code: MMs03965020

Type: Neutral
Formula: C₈H₇IN₂O₂S

SMILES:

Ic1nn(S(=O)(=O)C)c2c1cccc2

InChI:

InChI=1/C8H7IN2O2S/c1-14(12,13)11-7-5-3-2-4-6(7)8(9)10-11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5815 kcal/mol

Physical Properties
Molecular Weight: 322.126 g/mol	logS: -3.08748	SlogP: 1.4486	Reactive groups: 0

Topological Properties
Globularity: 0.094125	Sterimol/B1: 2.06554	Sterimol/B2: 3.9715	Sterimol/B3: 4.15236
Sterimol/B4: 6.77519	Sterimol/L: 10.9694

Surface and Volume Properties
Accessible surface: 406.437	Positive charged surface: 136.485	Negative charged surface: 265.014	Volume: 199.75
Hydrophobic surface: 320.532	Hydrophilic surface: 85.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.