MMsINC Database Search


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MMsINC code: MMs00083766

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NC(C)c1ccccc1

InChI:

InChI=1/C12H13NO2S2/c1-10(11-6-3-2-4-7-11)13-17(14,15)12-8-5-9-16-12/h2-10,13H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9592 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -3.28298	SlogP: 2.8831	Reactive groups: 0

Topological Properties
Globularity: 0.223474	Sterimol/B1: 2.22137	Sterimol/B2: 2.53416	Sterimol/B3: 4.90108
Sterimol/B4: 6.57436	Sterimol/L: 11.6305

Surface and Volume Properties
Accessible surface: 465.629	Positive charged surface: 211.503	Negative charged surface: 254.126	Volume: 237.625
Hydrophobic surface: 373.457	Hydrophilic surface: 92.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.