MMsINC Database Search


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MMsINC code: MMs00516992

Type: Neutral
Formula: C₉H₈N₂OS₂

SMILES:

S1CC(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C9H8N2OS2/c12-8-6-14-9(13)11(8)5-7-2-1-3-10-4-7/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8664 kcal/mol

Physical Properties
Molecular Weight: 224.308 g/mol	logS: -3.00415	SlogP: 1.7083	Reactive groups: 0

Topological Properties
Globularity: 0.163346	Sterimol/B1: 2.926	Sterimol/B2: 4.13588	Sterimol/B3: 4.21179
Sterimol/B4: 4.77408	Sterimol/L: 11.3177

Surface and Volume Properties
Accessible surface: 384.338	Positive charged surface: 208.748	Negative charged surface: 175.59	Volume: 193.125
Hydrophobic surface: 217.645	Hydrophilic surface: 166.693

Pharmacophoric Properties
Hydrogen bond donors: 0	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.