MMsINC Database Search


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MMsINC code: MMs00097393

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NCCc1ccccc1

InChI:

InChI=1/C12H13NO2S2/c14-17(15,12-7-4-10-16-12)13-9-8-11-5-2-1-3-6-11/h1-7,10,13H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2504 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -3.01724	SlogP: 2.26907	Reactive groups: 0

Topological Properties
Globularity: 0.0970562	Sterimol/B1: 3.44422	Sterimol/B2: 3.49217	Sterimol/B3: 3.7161
Sterimol/B4: 5.69188	Sterimol/L: 13.6254

Surface and Volume Properties
Accessible surface: 479.505	Positive charged surface: 225.087	Negative charged surface: 254.418	Volume: 239.125
Hydrophobic surface: 394.842	Hydrophilic surface: 84.663

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.