MMsINC Database Search


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MMsINC code: MMs02140109

Type: Neutral
Formula: C₁₂H₁₃NO₂S₃

SMILES:

s1cccc1S(=O)(=O)N1CCc2sccc2C1C

InChI:

InChI=1/C12H13NO2S3/c1-9-10-5-8-16-11(10)4-6-13(9)18(14,15)12-3-2-7-17-12/h2-3,5,7-9H,4,6H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9582 kcal/mol

Physical Properties
Molecular Weight: 299.439 g/mol	logS: -3.3491	SlogP: 3.21307	Reactive groups: 0

Topological Properties
Globularity: 0.305319	Sterimol/B1: 3.01074	Sterimol/B2: 3.22835	Sterimol/B3: 5.48379
Sterimol/B4: 6.56488	Sterimol/L: 11.1921

Surface and Volume Properties
Accessible surface: 460.696	Positive charged surface: 210.474	Negative charged surface: 250.223	Volume: 251.125
Hydrophobic surface: 386.102	Hydrophilic surface: 74.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.