MMsINC Database Search


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MMsINC code: MMs02056331

Type: Neutral
Formula: C₁₁H₁₂INO₃S

SMILES:

Ic1ccccc1C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12INO3S/c12-10-4-2-1-3-9(10)11(14)13-8-5-6-17(15,16)7-8/h1-4,8H,5-7H2,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8363 kcal/mol

Physical Properties
Molecular Weight: 365.191 g/mol	logS: -2.98431	SlogP: 1.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0671893	Sterimol/B1: 2.51844	Sterimol/B2: 3.48018	Sterimol/B3: 3.66553
Sterimol/B4: 7.02999	Sterimol/L: 13.8295

Surface and Volume Properties
Accessible surface: 475.349	Positive charged surface: 211.616	Negative charged surface: 263.734	Volume: 241.25
Hydrophobic surface: 377.917	Hydrophilic surface: 97.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.