MMsINC Database Search


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MMsINC code: MMs02739077

Type: Neutral
Formula: C₁₃H₁₃IN₂O₂S

SMILES:

Ic1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8601 kcal/mol

Physical Properties
Molecular Weight: 388.229 g/mol	logS: -2.88461	SlogP: 2.73952	Reactive groups: 0

Topological Properties
Globularity: 0.140785	Sterimol/B1: 2.5083	Sterimol/B2: 3.12977	Sterimol/B3: 6.05243
Sterimol/B4: 6.0908	Sterimol/L: 15.3424

Surface and Volume Properties
Accessible surface: 513.942	Positive charged surface: 248.271	Negative charged surface: 265.671	Volume: 272.375
Hydrophobic surface: 422.724	Hydrophilic surface: 91.218

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.