MMsINC Database Search


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MMsINC code: MMs00198425

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(ccc1OC)C

InChI:

InChI=1/C13H14N2O3S/c1-10-5-6-12(18-2)13(8-10)19(16,17)15-11-4-3-7-14-9-11/h3-9,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8715 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.31288	SlogP: 2.19942	Reactive groups: 0

Topological Properties
Globularity: 0.313895	Sterimol/B1: 2.02037	Sterimol/B2: 3.83211	Sterimol/B3: 5.0816
Sterimol/B4: 8.81923	Sterimol/L: 10.8849

Surface and Volume Properties
Accessible surface: 472.129	Positive charged surface: 308.078	Negative charged surface: 164.05	Volume: 248.5
Hydrophobic surface: 378.137	Hydrophilic surface: 93.992

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.