MMsINC Database Search


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MMsINC code: MMs02337706

Type: Neutral
Formula: C₁₇H₂₆N₂S

SMILES:

S=C(NC1CCCCCCCCC1)Nc1ccccc1

InChI:

InChI=1/C17H26N2S/c20-17(19-16-13-9-6-10-14-16)18-15-11-7-4-2-1-3-5-8-12-15/h6,9-10,13-15H,1-5,7-8,11-12H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.042 kcal/mol

Physical Properties
Molecular Weight: 290.475 g/mol	logS: -6.17685	SlogP: 4.8661	Reactive groups: 0

Topological Properties
Globularity: 0.169185	Sterimol/B1: 4.24978	Sterimol/B2: 4.25779	Sterimol/B3: 4.72396
Sterimol/B4: 5.03778	Sterimol/L: 14.5343

Surface and Volume Properties
Accessible surface: 525.509	Positive charged surface: 333.892	Negative charged surface: 191.617	Volume: 304.75
Hydrophobic surface: 467.679	Hydrophilic surface: 57.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.