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MMsINC code: MMs01238881

Type: Neutral
Formula: C₁₅H₁₅IN₂O₃S

SMILES:

Ic1cc(ccc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H15IN2O3S/c16-13-3-1-2-12(10-13)15(19)18-9-8-11-4-6-14(7-5-11)22(17,20)21/h1-7,10H,8-9H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.721 kcal/mol

Physical Properties
Molecular Weight: 430.266 g/mol	logS: -4.57851	SlogP: 1.91107	Reactive groups: 0

Topological Properties
Globularity: 0.0376107	Sterimol/B1: 2.92069	Sterimol/B2: 3.61358	Sterimol/B3: 3.63297
Sterimol/B4: 6.6963	Sterimol/L: 18.7621

Surface and Volume Properties
Accessible surface: 597.109	Positive charged surface: 265.723	Negative charged surface: 331.386	Volume: 307.75
Hydrophobic surface: 423.141	Hydrophilic surface: 173.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01238882
ENAMINE-ZINC01180655