MMsINC Database Search


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MMsINC code: MMs03248767

Type: Neutral
Formula: C₁₂H₁₃N₂O₃S+

SMILES:

S(=O)(=O)(N[n+]1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C12H13N2O3S/c1-17-11-6-5-9-14(10-11)13-18(15,16)12-7-3-2-4-8-12/h2-10,13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1403 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -2.07362	SlogP: 0.9151	Reactive groups: 0

Topological Properties
Globularity: 0.19237	Sterimol/B1: 2.94784	Sterimol/B2: 3.19106	Sterimol/B3: 4.66602
Sterimol/B4: 6.01126	Sterimol/L: 12.3914

Surface and Volume Properties
Accessible surface: 460.384	Positive charged surface: 287.511	Negative charged surface: 172.873	Volume: 236.125
Hydrophobic surface: 346.872	Hydrophilic surface: 113.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.