MMsINC Database Search


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MMsINC code: MMs01118431

Type: Neutral
Formula: C₁₃H₉N₃O₂S₃

SMILES:

s1cccc1C(=O)NC(=S)Nc1sc2cc(O)ccc2n1

InChI:

InChI=1/C13H9N3O2S3/c17-7-3-4-8-10(6-7)21-13(14-8)16-12(19)15-11(18)9-2-1-5-20-9/h1-6,17H,(H2,14,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4589 kcal/mol

Physical Properties
Molecular Weight: 335.432 g/mol	logS: -5.54993	SlogP: 3.1902	Reactive groups: 0

Topological Properties
Globularity: 0.000994104	Sterimol/B1: 2.26944	Sterimol/B2: 2.39656	Sterimol/B3: 3.32112
Sterimol/B4: 4.98945	Sterimol/L: 18.365

Surface and Volume Properties
Accessible surface: 528.282	Positive charged surface: 238.42	Negative charged surface: 289.862	Volume: 271.75
Hydrophobic surface: 340.926	Hydrophilic surface: 187.356

Pharmacophoric Properties
Hydrogen bond donors: 3	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.