MMsINC Database Search


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MMsINC code: MMs00287849

Type: Neutral
Formula: C₁₄H₁₂N₂OS₃

SMILES:

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

InChI:

InChI=1/C14H12N2OS3/c1-3-8-16-12(17)11(20-14(16)18)13-15(2)9-6-4-5-7-10(9)19-13/h3-7H,1,8H2,2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.061 kcal/mol

Physical Properties
Molecular Weight: 320.461 g/mol	logS: -5.38407	SlogP: 3.4439	Reactive groups: 0

Topological Properties
Globularity: 0.0420502	Sterimol/B1: 2.15069	Sterimol/B2: 2.87817	Sterimol/B3: 4.22547
Sterimol/B4: 6.26036	Sterimol/L: 15.9972

Surface and Volume Properties
Accessible surface: 509.215	Positive charged surface: 250.153	Negative charged surface: 259.062	Volume: 277.25
Hydrophobic surface: 292.506	Hydrophilic surface: 216.709

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.