MMsINC Database Search


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MMsINC code: MMs01400493

Type: Neutral
Formula: C₁₃H₇N₃S₃

SMILES:

s1c2c(nc1Sc1ncnc3sccc13)cccc2

InChI:

InChI=1/C13H7N3S3/c1-2-4-10-9(3-1)16-13(18-10)19-12-8-5-6-17-11(8)14-7-15-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1804 kcal/mol

Physical Properties
Molecular Weight: 301.418 g/mol	logS: -6.99604	SlogP: 4.4522	Reactive groups: 0

Topological Properties
Globularity: 1.69307e-07	Sterimol/B1: 2.18494	Sterimol/B2: 2.1872	Sterimol/B3: 3.39238
Sterimol/B4: 5.27469	Sterimol/L: 15.7294

Surface and Volume Properties
Accessible surface: 479.891	Positive charged surface: 215.271	Negative charged surface: 258.986	Volume: 252.5
Hydrophobic surface: 381.112	Hydrophilic surface: 98.779

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.