MMsINC Database Search


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MMsINC code: MMs01781439

Type: Neutral
Formula: C₁₅H₁₆N₂OS₃

SMILES:

S1\C(=C\2/Sc3c(N/2C)cccc3)\C(=O)N(CCCC)C1=S

InChI:

InChI=1/C15H16N2OS3/c1-3-4-9-17-13(18)12(21-15(17)19)14-16(2)10-7-5-6-8-11(10)20-14/h5-8H,3-4,9H2,1-2H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2249 kcal/mol

Physical Properties
Molecular Weight: 336.504 g/mol	logS: -5.93204	SlogP: 4.058	Reactive groups: 0

Topological Properties
Globularity: 0.0308384	Sterimol/B1: 2.2276	Sterimol/B2: 3.51707	Sterimol/B3: 4.29759
Sterimol/B4: 6.96904	Sterimol/L: 17.2738

Surface and Volume Properties
Accessible surface: 550.141	Positive charged surface: 307.183	Negative charged surface: 242.958	Volume: 301.125
Hydrophobic surface: 364.615	Hydrophilic surface: 185.526

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.