MMsINC Database Search


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MMsINC code: MMs02256068

Type: Neutral
Formula: C₁₃H₁₉NS

SMILES:

S(CCN1CCCCC1)c1ccccc1

InChI:

InChI=1/C13H19NS/c1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4109 kcal/mol

Physical Properties
Molecular Weight: 221.368 g/mol	logS: -3.05832	SlogP: 3.2646	Reactive groups: 0

Topological Properties
Globularity: 0.0403355	Sterimol/B1: 3.02264	Sterimol/B2: 3.04674	Sterimol/B3: 3.43744
Sterimol/B4: 4.87352	Sterimol/L: 14.8841

Surface and Volume Properties
Accessible surface: 468.249	Positive charged surface: 317.609	Negative charged surface: 150.639	Volume: 235.75
Hydrophobic surface: 433.379	Hydrophilic surface: 34.87

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

MMs02256069
NCID-ZINC01603377