MMsINC Database Search


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MMsINC code: MMs02790933

Type: Neutral
Formula: C₉H₆N₂OS₂

SMILES:

S1\C(=C\c2ccncc2)\C(=O)NC1=S

InChI:

InChI=1/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/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)=32.5672 kcal/mol

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

Topological Properties
Globularity: 0.0487648	Sterimol/B1: 2.14202	Sterimol/B2: 3.21509	Sterimol/B3: 3.25765
Sterimol/B4: 4.6785	Sterimol/L: 13.62

Surface and Volume Properties
Accessible surface: 395.204	Positive charged surface: 198.741	Negative charged surface: 196.463	Volume: 186.5
Hydrophobic surface: 192.318	Hydrophilic surface: 202.886

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.