MMsINC Database Search


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MMsINC code: MMs00712859

Type: Neutral
Formula: C₁₃H₁₅NOS

SMILES:

s1cccc1CNCc1ccccc1OC

InChI:

InChI=1/C13H15NOS/c1-15-13-7-3-2-5-11(13)9-14-10-12-6-4-8-16-12/h2-8,14H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7886 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -2.75033	SlogP: 3.5793	Reactive groups: 0

Topological Properties
Globularity: 0.109423	Sterimol/B1: 2.37378	Sterimol/B2: 3.35565	Sterimol/B3: 3.40162
Sterimol/B4: 7.24579	Sterimol/L: 13.4482

Surface and Volume Properties
Accessible surface: 482.027	Positive charged surface: 295.44	Negative charged surface: 186.587	Volume: 236.875
Hydrophobic surface: 457.81	Hydrophilic surface: 24.217

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00712860
CHEMBRIDGE-ZINC02651913