MMsINC Database Search


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MMsINC code: MMs02009092

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1c2c(nc1N1CCCCC1)cc1OCOc1c2

InChI:

InChI=1/C13H14N2O2S/c1-2-4-15(5-3-1)13-14-9-6-10-11(17-8-16-10)7-12(9)18-13/h6-7H,1-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4775 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.30839	SlogP: 3.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0286307	Sterimol/B1: 2.62768	Sterimol/B2: 2.6609	Sterimol/B3: 3.33189
Sterimol/B4: 5.20616	Sterimol/L: 15.69

Surface and Volume Properties
Accessible surface: 467.596	Positive charged surface: 329.012	Negative charged surface: 138.584	Volume: 235.5
Hydrophobic surface: 379.082	Hydrophilic surface: 88.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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.