MMsINC Database Search


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MMsINC code: MMs02781133

Type: Neutral
Formula: C₁₅H₁₆IN₃O₃S

SMILES:

Ic1ccc(N(S(=O)(=O)C)CC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C15H16IN3O3S/c1-23(21,22)19(14-4-2-13(16)3-5-14)11-15(20)18-10-12-6-8-17-9-7-12/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4275 kcal/mol

Physical Properties
Molecular Weight: 445.281 g/mol	logS: -2.97229	SlogP: 2.035	Reactive groups: 0

Topological Properties
Globularity: 0.0455638	Sterimol/B1: 2.34615	Sterimol/B2: 2.48269	Sterimol/B3: 4.152
Sterimol/B4: 9.81782	Sterimol/L: 16.1199

Surface and Volume Properties
Accessible surface: 595.225	Positive charged surface: 311.013	Negative charged surface: 284.213	Volume: 320.75
Hydrophobic surface: 479.764	Hydrophilic surface: 115.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.