MMsINC Database Search


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MMsINC code: MMs00185337

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C13H14N2O3S/c1-18-12-2-4-13(5-3-12)19(16,17)15-10-11-6-8-14-9-7-11/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.584 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -1.783	SlogP: 1.8351	Reactive groups: 0

Topological Properties
Globularity: 0.106929	Sterimol/B1: 2.31671	Sterimol/B2: 2.96834	Sterimol/B3: 4.36931
Sterimol/B4: 6.75387	Sterimol/L: 15.4415

Surface and Volume Properties
Accessible surface: 502.325	Positive charged surface: 328.031	Negative charged surface: 174.295	Volume: 250.375
Hydrophobic surface: 391.398	Hydrophilic surface: 110.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.