MMsINC Database Search


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MMsINC code: MMs02127462

Type: Neutral
Formula: C₁₄H₂₀N₂S

SMILES:

S\1CC(N/C/1=N\c1c(cc(cc1C)C)C)CC

InChI:

InChI=1/C14H20N2S/c1-5-12-8-17-14(15-12)16-13-10(3)6-9(2)7-11(13)4/h6-7,12H,5,8H2,1-4H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3415 kcal/mol

Physical Properties
Molecular Weight: 248.394 g/mol	logS: -4.20226	SlogP: 3.71436	Reactive groups: 0

Topological Properties
Globularity: 0.0952132	Sterimol/B1: 2.34618	Sterimol/B2: 4.28501	Sterimol/B3: 4.79446
Sterimol/B4: 5.10263	Sterimol/L: 14.7528

Surface and Volume Properties
Accessible surface: 494.041	Positive charged surface: 332.808	Negative charged surface: 161.233	Volume: 260.25
Hydrophobic surface: 420.712	Hydrophilic surface: 73.329

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.