MMsINC Database Search


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MMsINC code: MMs00227341

Type: Neutral
Formula: C₉H₆N₂OS₂

SMILES:

S1\C(=C\c2cccnc2)\C(=O)NC1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.476 kcal/mol

Physical Properties
Molecular Weight: 222.292 g/mol	logS: -3.0858	SlogP: 1.5704	Reactive groups: 0

Topological Properties
Globularity: 0.0432575	Sterimol/B1: 2.32962	Sterimol/B2: 2.50423	Sterimol/B3: 2.95764
Sterimol/B4: 5.21437	Sterimol/L: 13.7191

Surface and Volume Properties
Accessible surface: 398.107	Positive charged surface: 199.968	Negative charged surface: 198.139	Volume: 186
Hydrophobic surface: 193.062	Hydrophilic surface: 205.045

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.