MMsINC Database Search


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MMsINC code: MMs01316920

Type: Neutral
Formula: C₁₅H₂₂N₂S

SMILES:

S1CC(N=C1Nc1ccc(cc1)CCCC)CC

InChI:

InChI=1/C15H22N2S/c1-3-5-6-12-7-9-14(10-8-12)17-15-16-13(4-2)11-18-15/h7-10,13H,3-6,11H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2008 kcal/mol

Physical Properties
Molecular Weight: 262.421 g/mol	logS: -5.42698	SlogP: 4.32247	Reactive groups: 0

Topological Properties
Globularity: 0.0539504	Sterimol/B1: 2.40795	Sterimol/B2: 3.34796	Sterimol/B3: 4.89139
Sterimol/B4: 5.10795	Sterimol/L: 17.9667

Surface and Volume Properties
Accessible surface: 544.265	Positive charged surface: 388.357	Negative charged surface: 155.908	Volume: 277
Hydrophobic surface: 433.266	Hydrophilic surface: 110.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.