MMsINC Database Search


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MMsINC code: MMs03740131

Type: Neutral
Formula: C₁₃H₁₅NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NCc1cccc(C)c1C

InChI:

InChI=1/C13H15NO2S2/c1-10-5-3-6-12(11(10)2)9-14-18(15,16)13-7-4-8-17-13/h3-8,14H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.879 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -3.90361	SlogP: 3.10984	Reactive groups: 0

Topological Properties
Globularity: 0.0877383	Sterimol/B1: 2.22451	Sterimol/B2: 3.84319	Sterimol/B3: 4.06674
Sterimol/B4: 6.67797	Sterimol/L: 13.565

Surface and Volume Properties
Accessible surface: 484.052	Positive charged surface: 228.197	Negative charged surface: 255.855	Volume: 251.75
Hydrophobic surface: 401.946	Hydrophilic surface: 82.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.