MMsINC Database Search


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MMsINC code: MMs03026377

Type: Neutral
Formula: C₇H₁₁NS

SMILES:

s1cnc(C)c1CCC

InChI:

InChI=1/C7H11NS/c1-3-4-7-6(2)8-5-9-7/h5H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5995 kcal/mol

Physical Properties
Molecular Weight: 141.238 g/mol	logS: -1.59828	SlogP: 2.40399	Reactive groups: 0

Topological Properties
Globularity: 0.106383	Sterimol/B1: 2.56306	Sterimol/B2: 3.06196	Sterimol/B3: 3.93462
Sterimol/B4: 4.19587	Sterimol/L: 10.543

Surface and Volume Properties
Accessible surface: 331.77	Positive charged surface: 220.139	Negative charged surface: 111.63	Volume: 145.625
Hydrophobic surface: 262.722	Hydrophilic surface: 69.048

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.