MMsINC Database Search


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MMsINC code: MMs01835548

Type: Neutral
Formula: C₁₆H₁₈N₂S

SMILES:

S(CCC#N)c1c2c(nc(C)c1CCC)cccc2

InChI:

InChI=1/C16H18N2S/c1-3-7-13-12(2)18-15-9-5-4-8-14(15)16(13)19-11-6-10-17/h4-5,8-9H,3,6-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2742 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -4.75841	SlogP: 4.50147	Reactive groups: 0

Topological Properties
Globularity: 0.14061	Sterimol/B1: 2.492	Sterimol/B2: 4.99032	Sterimol/B3: 5.85163
Sterimol/B4: 6.79165	Sterimol/L: 12.6423

Surface and Volume Properties
Accessible surface: 518.65	Positive charged surface: 315.808	Negative charged surface: 199.035	Volume: 277
Hydrophobic surface: 377.517	Hydrophilic surface: 141.133

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.