MMsINC Database Search


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MMsINC code: MMs02827453

Type: Neutral
Formula: C₉H₁₅NS

SMILES:

s1c(C)c(nc1CCCC)C

InChI:

InChI=1/C9H15NS/c1-4-5-6-9-10-7(2)8(3)11-9/h4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4449 kcal/mol

Physical Properties
Molecular Weight: 169.292 g/mol	logS: -2.10579	SlogP: 3.10251	Reactive groups: 0

Topological Properties
Globularity: 0.0756405	Sterimol/B1: 2.08739	Sterimol/B2: 3.89329	Sterimol/B3: 3.96553
Sterimol/B4: 4.12755	Sterimol/L: 12.9654

Surface and Volume Properties
Accessible surface: 404.162	Positive charged surface: 271.142	Negative charged surface: 133.02	Volume: 183.25
Hydrophobic surface: 371.713	Hydrophilic surface: 32.449

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.