MMsINC Database Search


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MMsINC code: MMs00603178

Type: Neutral
Formula: C₁₄H₉NO₂S

SMILES:

S(C(=O)c1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C14H9NO2S/c16-13(10-6-2-1-3-7-10)18-14-15-11-8-4-5-9-12(11)17-14/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4105 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -5.79324	SlogP: 3.7603	Reactive groups: 0

Topological Properties
Globularity: 9.65712e-08	Sterimol/B1: 2.18275	Sterimol/B2: 2.18725	Sterimol/B3: 3.82039
Sterimol/B4: 3.83586	Sterimol/L: 16.3142

Surface and Volume Properties
Accessible surface: 470.535	Positive charged surface: 231.625	Negative charged surface: 238.91	Volume: 235.375
Hydrophobic surface: 398.616	Hydrophilic surface: 71.919

Pharmacophoric Properties
Hydrogen bond donors: 0	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.