MMsINC Database Search


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MMsINC code: MMs01229037

Type: Neutral
Formula: C₁₃H₁₃NO₂S₂

SMILES:

S(C)c1cc(NS(=O)(=O)c2ccccc2)ccc1

InChI:

InChI=1/C13H13NO2S2/c1-17-12-7-5-6-11(10-12)14-18(15,16)13-8-3-2-4-9-13/h2-10,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2373 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -4.06812	SlogP: 3.2093	Reactive groups: 0

Topological Properties
Globularity: 0.176225	Sterimol/B1: 3.3106	Sterimol/B2: 3.36533	Sterimol/B3: 4.511
Sterimol/B4: 5.92143	Sterimol/L: 12.8574

Surface and Volume Properties
Accessible surface: 476.757	Positive charged surface: 233.332	Negative charged surface: 243.425	Volume: 246.75
Hydrophobic surface: 353.086	Hydrophilic surface: 123.671

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.