MMsINC Database Search


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MMsINC code: MMs00099234

Type: Neutral
Formula: C₁₂H₁₃NO₃S₂

SMILES:

s1cccc1S(=O)(=O)NCc1ccccc1OC

InChI:

InChI=1/C12H13NO3S2/c1-16-11-6-3-2-5-10(11)9-13-18(14,15)12-7-4-8-17-12/h2-8,13H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8078 kcal/mol

Physical Properties
Molecular Weight: 283.372 g/mol	logS: -3.00615	SlogP: 2.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0931188	Sterimol/B1: 2.19597	Sterimol/B2: 3.83783	Sterimol/B3: 4.10781
Sterimol/B4: 7.69183	Sterimol/L: 13.6073

Surface and Volume Properties
Accessible surface: 491.013	Positive charged surface: 260.314	Negative charged surface: 230.7	Volume: 245.75
Hydrophobic surface: 403.836	Hydrophilic surface: 87.177

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