MMsINC Database Search


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MMsINC code: MMs03477918

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1ocnc1)c1ccccc1

InChI:

InChI=1/C15H12N2O3S/c18-21(19,14-7-2-1-3-8-14)17-13-6-4-5-12(9-13)15-10-16-11-20-15/h1-11,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3124 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -4.25643	SlogP: 3.1424	Reactive groups: 0

Topological Properties
Globularity: 0.212866	Sterimol/B1: 2.47544	Sterimol/B2: 3.13338	Sterimol/B3: 5.47948
Sterimol/B4: 6.64644	Sterimol/L: 12.6899

Surface and Volume Properties
Accessible surface: 501.773	Positive charged surface: 287.175	Negative charged surface: 214.598	Volume: 264.625
Hydrophobic surface: 353.596	Hydrophilic surface: 148.177

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.