MMsINC Database Search


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MMsINC code: MMs02112138

Type: Neutral
Formula: C₁₀H₈N₂O₂S₃

SMILES:

S1SC(=S)N=C1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C10H8N2O2S3/c1-14-7-4-2-3-6(5-7)8(13)11-9-12-10(15)17-16-9/h2-5H,1H3,(H,11,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7055 kcal/mol

Physical Properties
Molecular Weight: 284.384 g/mol	logS: -6.0605	SlogP: 2.4609	Reactive groups: 1

Topological Properties
Globularity: 0.00464392	Sterimol/B1: 2.37456	Sterimol/B2: 2.37554	Sterimol/B3: 3.40514
Sterimol/B4: 5.05497	Sterimol/L: 16.6704

Surface and Volume Properties
Accessible surface: 469.109	Positive charged surface: 202.127	Negative charged surface: 266.982	Volume: 229.25
Hydrophobic surface: 307.213	Hydrophilic surface: 161.896

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.