MMsINC Database Search


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MMsINC code: MMs02543863

Type: Neutral
Formula: C₇H₁₁NS

SMILES:

s1c(C)c(nc1CC)C

InChI:

InChI=1/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5875 kcal/mol

Physical Properties
Molecular Weight: 141.238 g/mol	logS: -1.07535	SlogP: 2.32231	Reactive groups: 0

Topological Properties
Globularity: 0.0846579	Sterimol/B1: 2.06497	Sterimol/B2: 3.4108	Sterimol/B3: 3.78846
Sterimol/B4: 4.03095	Sterimol/L: 10.5857

Surface and Volume Properties
Accessible surface: 340.076	Positive charged surface: 215.514	Negative charged surface: 124.562	Volume: 145.5
Hydrophobic surface: 307.33	Hydrophilic surface: 32.746

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.