MMsINC Database Search


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MMsINC code: MMs00047736

Type: Neutral
Formula: C₁₃H₁₀N₂S₃

SMILES:

s1cc(nc1-c1ccsc1)CSc1ncccc1

InChI:

InChI=1/C13H10N2S3/c1-2-5-14-12(3-1)17-8-11-9-18-13(15-11)10-4-6-16-7-10/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3222 kcal/mol

Physical Properties
Molecular Weight: 290.435 g/mol	logS: -4.58926	SlogP: 4.8253	Reactive groups: 0

Topological Properties
Globularity: 0.0497567	Sterimol/B1: 2.95886	Sterimol/B2: 3.80125	Sterimol/B3: 4.685
Sterimol/B4: 5.37515	Sterimol/L: 17.0701

Surface and Volume Properties
Accessible surface: 511.488	Positive charged surface: 238.361	Negative charged surface: 273.128	Volume: 257
Hydrophobic surface: 450.644	Hydrophilic surface: 60.844

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.