MMsINC Database Search


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MMsINC code: MMs02370750

Type: Neutral
Formula: C₉H₈N₂S

SMILES:

s1cc(nc1-c1ccncc1)C

InChI:

InChI=1/C9H8N2S/c1-7-6-12-9(11-7)8-2-4-10-5-3-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1273 kcal/mol

Physical Properties
Molecular Weight: 176.243 g/mol	logS: -1.99542	SlogP: 2.51352	Reactive groups: 0

Topological Properties
Globularity: 0.00956293	Sterimol/B1: 2.18762	Sterimol/B2: 2.51216	Sterimol/B3: 3.15939
Sterimol/B4: 5.0944	Sterimol/L: 11.7012

Surface and Volume Properties
Accessible surface: 367.238	Positive charged surface: 227.646	Negative charged surface: 139.592	Volume: 167.625
Hydrophobic surface: 335.818	Hydrophilic surface: 31.42

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.