MMsINC Database Search


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MMsINC code: MMs00126767

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NCc1ccccc1C

InChI:

InChI=1/C12H13NO2S2/c1-10-5-2-3-6-11(10)9-13-17(14,15)12-7-4-8-16-12/h2-8,13H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.96 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -3.42969	SlogP: 2.80142	Reactive groups: 0

Topological Properties
Globularity: 0.0952921	Sterimol/B1: 2.46181	Sterimol/B2: 3.85353	Sterimol/B3: 4.02528
Sterimol/B4: 6.70858	Sterimol/L: 13.6305

Surface and Volume Properties
Accessible surface: 466.836	Positive charged surface: 213.366	Negative charged surface: 253.47	Volume: 236.125
Hydrophobic surface: 382.161	Hydrophilic surface: 84.675

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.