MMsINC Database Search


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MMsINC code: MMs02773131

Type: Neutral
Formula: C₁₅H₁₆INO₃S

SMILES:

Ic1cc(S(=O)(=O)NCCc2ccccc2)ccc1OC

InChI:

InChI=1/C15H16INO3S/c1-20-15-8-7-13(11-14(15)16)21(18,19)17-10-9-12-5-3-2-4-6-12/h2-8,11,17H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9914 kcal/mol

Physical Properties
Molecular Weight: 417.267 g/mol	logS: -4.09413	SlogP: 2.82077	Reactive groups: 0

Topological Properties
Globularity: 0.0961459	Sterimol/B1: 2.76073	Sterimol/B2: 2.97271	Sterimol/B3: 5.7325
Sterimol/B4: 7.43187	Sterimol/L: 15.1739

Surface and Volume Properties
Accessible surface: 582.323	Positive charged surface: 295.451	Negative charged surface: 286.872	Volume: 304.375
Hydrophobic surface: 496.673	Hydrophilic surface: 85.65

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.