MMsINC Database Search


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MMsINC code: MMs01984862

Type: Neutral
Formula: C₁₅H₁₃NOS

SMILES:

s1c2c(nc1-c1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C15H13NOS/c1-2-17-12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18-15/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1469 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -5.13324	SlogP: 4.362	Reactive groups: 0

Topological Properties
Globularity: 0.00532946	Sterimol/B1: 2.37543	Sterimol/B2: 2.37614	Sterimol/B3: 3.71186
Sterimol/B4: 4.56467	Sterimol/L: 17.1194

Surface and Volume Properties
Accessible surface: 488.542	Positive charged surface: 279.551	Negative charged surface: 208.991	Volume: 247.75
Hydrophobic surface: 434.908	Hydrophilic surface: 53.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.