MMsINC Database Search


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MMsINC code: MMs00454737

Type: Neutral
Formula: C₉H₉NS

SMILES:

s1c2c(nc1CC)cccc2

InChI:

InChI=1/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.585 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -2.26405	SlogP: 2.85867	Reactive groups: 0

Topological Properties
Globularity: 0.0507311	Sterimol/B1: 2.04835	Sterimol/B2: 3.41025	Sterimol/B3: 3.84839
Sterimol/B4: 4.00138	Sterimol/L: 11.9154

Surface and Volume Properties
Accessible surface: 354.361	Positive charged surface: 207.28	Negative charged surface: 147.08	Volume: 159.625
Hydrophobic surface: 312.622	Hydrophilic surface: 41.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.