MMsINC Database Search


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MMsINC code: MMs00000346

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

s1c(cnc1-n1cccc1C=O)C

InChI:

InChI=1/C9H8N2OS/c1-7-5-10-9(13-7)11-4-2-3-8(11)6-12/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.762 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -1.48976	SlogP: 2.05472	Reactive groups: 1

Topological Properties
Globularity: 0.00891482	Sterimol/B1: 2.19257	Sterimol/B2: 2.51244	Sterimol/B3: 3.60406
Sterimol/B4: 4.92799	Sterimol/L: 11.979

Surface and Volume Properties
Accessible surface: 372.79	Positive charged surface: 203.937	Negative charged surface: 168.853	Volume: 175.625
Hydrophobic surface: 271.381	Hydrophilic surface: 101.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.