MMsINC Database Search


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MMsINC code: MMs01448669

Type: Neutral
Formula: C₁₃H₁₅NO₃S₂

SMILES:

s1cccc1S(=O)(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C13H15NO3S2/c1-10(11-6-3-4-7-12(11)17-2)14-19(15,16)13-8-5-9-18-13/h3-10,14H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1921 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -3.33336	SlogP: 2.8917	Reactive groups: 0

Topological Properties
Globularity: 0.339171	Sterimol/B1: 2.1933	Sterimol/B2: 2.41164	Sterimol/B3: 6.46407
Sterimol/B4: 6.90386	Sterimol/L: 11.2732

Surface and Volume Properties
Accessible surface: 500.838	Positive charged surface: 266.589	Negative charged surface: 234.249	Volume: 262.125
Hydrophobic surface: 408.151	Hydrophilic surface: 92.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.