MMsINC Database Search


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MMsINC code: MMs01074597

Type: Neutral
Formula: C₁₄H₂₀N₂S

SMILES:

S=C(NC1CCCCC1)Nc1ccc(cc1)C

InChI:

InChI=1/C14H20N2S/c1-11-7-9-13(10-8-11)16-14(17)15-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5058 kcal/mol

Physical Properties
Molecular Weight: 248.394 g/mol	logS: -4.58989	SlogP: 3.61412	Reactive groups: 0

Topological Properties
Globularity: 0.0343396	Sterimol/B1: 2.97722	Sterimol/B2: 3.13112	Sterimol/B3: 3.52522
Sterimol/B4: 4.9514	Sterimol/L: 15.8319

Surface and Volume Properties
Accessible surface: 495.278	Positive charged surface: 334.262	Negative charged surface: 161.017	Volume: 257.25
Hydrophobic surface: 413.784	Hydrophilic surface: 81.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.