MMsINC Database Search


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MMsINC code: MMs02170276

Type: Neutral
Formula: C₁₄H₂₂N₂S

SMILES:

S(\C(=N\CC)\Nc1c(cccc1C)C)CCC

InChI:

InChI=1/C14H22N2S/c1-5-10-17-14(15-6-2)16-13-11(3)8-7-9-12(13)4/h7-9H,5-6,10H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.481 kcal/mol

Physical Properties
Molecular Weight: 250.41 g/mol	logS: -3.90671	SlogP: 4.23444	Reactive groups: 0

Topological Properties
Globularity: 0.267666	Sterimol/B1: 2.50419	Sterimol/B2: 4.73338	Sterimol/B3: 4.77545
Sterimol/B4: 7.77805	Sterimol/L: 14.1058

Surface and Volume Properties
Accessible surface: 518.884	Positive charged surface: 347.898	Negative charged surface: 170.986	Volume: 272.125
Hydrophobic surface: 443.984	Hydrophilic surface: 74.9

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.