MMsINC Database Search


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MMsINC code: MMs03236355

Type: Neutral
Formula: C₁₃H₁₉NS

SMILES:

S=C(NCCCCCC)c1ccccc1

InChI:

InChI=1/C13H19NS/c1-2-3-4-8-11-14-13(15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8373 kcal/mol

Physical Properties
Molecular Weight: 221.368 g/mol	logS: -4.84061	SlogP: 3.532	Reactive groups: 0

Topological Properties
Globularity: 0.0229153	Sterimol/B1: 2.51984	Sterimol/B2: 3.44766	Sterimol/B3: 3.45427
Sterimol/B4: 5.6487	Sterimol/L: 17.169

Surface and Volume Properties
Accessible surface: 495.447	Positive charged surface: 317.39	Negative charged surface: 178.058	Volume: 241.25
Hydrophobic surface: 402.881	Hydrophilic surface: 92.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.