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MMsINC code: MMs00798345

Type: Neutral
Formula: C₁₅H₂₄N₂S

SMILES:

S(CCCCN1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C15H24N2S/c1-16-10-12-17(13-11-16)9-5-6-14-18-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2704 kcal/mol

Physical Properties
Molecular Weight: 264.437 g/mol	logS: -2.75444	SlogP: 2.8063	Reactive groups: 0

Topological Properties
Globularity: 0.0238168	Sterimol/B1: 2.93616	Sterimol/B2: 3.17534	Sterimol/B3: 3.21367
Sterimol/B4: 5.10253	Sterimol/L: 18.7173

Surface and Volume Properties
Accessible surface: 553.341	Positive charged surface: 423.039	Negative charged surface: 130.303	Volume: 284.625
Hydrophobic surface: 515.021	Hydrophilic surface: 38.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00798346
CHEMBRIDGE-ZINC04841178