MMsINC Database Search


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MMsINC code: MMs00065456

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S₃

SMILES:

S1CCN=C1SCC(=O)Nc1sc2cc(OC)ccc2n1

InChI:

InChI=1/C13H13N3O2S3/c1-18-8-2-3-9-10(6-8)21-12(15-9)16-11(17)7-20-13-14-4-5-19-13/h2-3,6H,4-5,7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7915 kcal/mol

Physical Properties
Molecular Weight: 339.464 g/mol	logS: -5.59484	SlogP: 3.0794	Reactive groups: 0

Topological Properties
Globularity: 0.00629353	Sterimol/B1: 2.38163	Sterimol/B2: 2.38178	Sterimol/B3: 3.67783
Sterimol/B4: 5.13487	Sterimol/L: 20.3411

Surface and Volume Properties
Accessible surface: 576.237	Positive charged surface: 356.703	Negative charged surface: 219.534	Volume: 287.75
Hydrophobic surface: 389.92	Hydrophilic surface: 186.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.