MMsINC Database Search


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MMsINC code: MMs00490840

Type: Neutral
Formula: C₈H₈N₂OS

SMILES:

S1CC(=O)Nc2cc(N)ccc12

InChI:

InChI=1/C8H8N2OS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.909 kcal/mol

Physical Properties
Molecular Weight: 180.231 g/mol	logS: -2.47809	SlogP: 1.313	Reactive groups: 0

Topological Properties
Globularity: 0.0273513	Sterimol/B1: 2.6461	Sterimol/B2: 2.95887	Sterimol/B3: 3.14582
Sterimol/B4: 4.73449	Sterimol/L: 11.0279

Surface and Volume Properties
Accessible surface: 343.972	Positive charged surface: 203.385	Negative charged surface: 140.587	Volume: 156.625
Hydrophobic surface: 170.893	Hydrophilic surface: 173.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.