MMsINC Database Search


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MMsINC code: MMs01336164

Type: Neutral
Formula: C₁₇H₁₄N₂OS₃

SMILES:

s1c2c(nc1CSc1sc3cc(OCC)ccc3n1)cccc2

InChI:

InChI=1/C17H14N2OS3/c1-2-20-11-7-8-13-15(9-11)23-17(19-13)21-10-16-18-12-5-3-4-6-14(12)22-16/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2042 kcal/mol

Physical Properties
Molecular Weight: 358.51 g/mol	logS: -6.35555	SlogP: 5.8634	Reactive groups: 0

Topological Properties
Globularity: 0.023602	Sterimol/B1: 3.15373	Sterimol/B2: 3.85245	Sterimol/B3: 4.04398
Sterimol/B4: 5.06681	Sterimol/L: 21.4795

Surface and Volume Properties
Accessible surface: 616.058	Positive charged surface: 323.062	Negative charged surface: 292.997	Volume: 318.375
Hydrophobic surface: 501.269	Hydrophilic surface: 114.789

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.