MMsINC Database Search


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MMsINC code: MMs02789120

Type: Neutral
Formula: C₁₃H₁₃IN₂O₂S

SMILES:

Ic1cc(C)c(S(=O)(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C13H13IN2O2S/c1-10-8-11(14)5-6-13(10)19(17,18)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8576 kcal/mol

Physical Properties
Molecular Weight: 388.229 g/mol	logS: -3.03753	SlogP: 2.73952	Reactive groups: 0

Topological Properties
Globularity: 0.135719	Sterimol/B1: 2.37903	Sterimol/B2: 2.96018	Sterimol/B3: 6.06379
Sterimol/B4: 6.15937	Sterimol/L: 15.6703

Surface and Volume Properties
Accessible surface: 516.619	Positive charged surface: 233.504	Negative charged surface: 283.115	Volume: 270.5
Hydrophobic surface: 427.295	Hydrophilic surface: 89.324

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.