MMsINC Database Search


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MMsINC code: MMs02732354

Type: Neutral
Formula: C₁₀H₁₄INO₃S

SMILES:

Ic1cc(S(=O)(=O)NC(C)C)ccc1OC

InChI:

InChI=1/C10H14INO3S/c1-7(2)12-16(13,14)8-4-5-10(15-3)9(11)6-8/h4-7,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3794 kcal/mol

Physical Properties
Molecular Weight: 355.196 g/mol	logS: -2.91918	SlogP: 1.9865	Reactive groups: 0

Topological Properties
Globularity: 0.148199	Sterimol/B1: 3.83163	Sterimol/B2: 4.14858	Sterimol/B3: 4.93901
Sterimol/B4: 5.22318	Sterimol/L: 13.5362

Surface and Volume Properties
Accessible surface: 475.385	Positive charged surface: 250.107	Negative charged surface: 225.277	Volume: 243.625
Hydrophobic surface: 355.87	Hydrophilic surface: 119.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.