MMsINC Database Search


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MMsINC code: MMs01238325

Type: Neutral
Formula: C₁₅H₁₅IN₂O₃S

SMILES:

Ic1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C15H15IN2O3S/c1-18(2)22(20,21)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16/h3-10H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6522 kcal/mol

Physical Properties
Molecular Weight: 430.266 g/mol	logS: -4.25995	SlogP: 2.7938	Reactive groups: 0

Topological Properties
Globularity: 0.0461041	Sterimol/B1: 2.51426	Sterimol/B2: 3.31465	Sterimol/B3: 4.38663
Sterimol/B4: 6.68472	Sterimol/L: 16.776

Surface and Volume Properties
Accessible surface: 561.056	Positive charged surface: 295.472	Negative charged surface: 265.583	Volume: 307.875
Hydrophobic surface: 481.973	Hydrophilic surface: 79.083

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.