MMsINC Database Search


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MMsINC code: MMs02885175

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

S(CCC#N)c1c2c(nc(C)c1CCCC)cccc2

InChI:

InChI=1/C17H20N2S/c1-3-4-8-14-13(2)19-16-10-6-5-9-15(16)17(14)20-12-7-11-18/h5-6,9-10H,3-4,7-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0688 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -5.27363	SlogP: 4.89157	Reactive groups: 0

Topological Properties
Globularity: 0.144653	Sterimol/B1: 2.4448	Sterimol/B2: 5.32343	Sterimol/B3: 5.51128
Sterimol/B4: 7.13287	Sterimol/L: 13.935

Surface and Volume Properties
Accessible surface: 546.398	Positive charged surface: 339.092	Negative charged surface: 202.748	Volume: 295.875
Hydrophobic surface: 408.11	Hydrophilic surface: 138.288

Pharmacophoric Properties
Hydrogen bond donors: 0	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.