MMsINC Database Search


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MMsINC code: MMs00652463

Type: Neutral
Formula: C₉H₆N₂OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)NC1=S

InChI:

InChI=1/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-3-1-2-4-10-6/h1-5H,(H,11,12,13)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.14 kcal/mol

Physical Properties
Molecular Weight: 222.292 g/mol	logS: -3.23872	SlogP: 1.5704	Reactive groups: 0

Topological Properties
Globularity: 3.62334e-07	Sterimol/B1: 2.3304	Sterimol/B2: 2.3356	Sterimol/B3: 3.42939
Sterimol/B4: 5.3919	Sterimol/L: 12.6573

Surface and Volume Properties
Accessible surface: 402.262	Positive charged surface: 186.967	Negative charged surface: 215.295	Volume: 189
Hydrophobic surface: 201.375	Hydrophilic surface: 200.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.