MMsINC Database Search


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MMsINC code: MMs00909274

Type: Neutral
Formula: C₁₇H₂₆N₂OS

SMILES:

S(CCc1ncccc1)CCC(=O)NC1CCCCCC1

InChI:

InChI=1/C17H26N2OS/c20-17(19-16-8-3-1-2-4-9-16)11-14-21-13-10-15-7-5-6-12-18-15/h5-7,12,16H,1-4,8-11,13-14H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4233 kcal/mol

Physical Properties
Molecular Weight: 306.474 g/mol	logS: -3.34742	SlogP: 3.58637	Reactive groups: 0

Topological Properties
Globularity: 0.0297073	Sterimol/B1: 2.52295	Sterimol/B2: 4.03292	Sterimol/B3: 4.18033
Sterimol/B4: 4.21786	Sterimol/L: 19.8259

Surface and Volume Properties
Accessible surface: 610.036	Positive charged surface: 444.26	Negative charged surface: 165.776	Volume: 318
Hydrophobic surface: 533.335	Hydrophilic surface: 76.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.