MMsINC Database Search


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MMsINC code: MMs00627777

Type: Neutral
Formula: C₁₇H₂₀N₄OS

SMILES:

S=C(Nc1cc(OC)ccc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4OS/c1-22-15-6-4-5-14(13-15)19-17(23)21-11-9-20(10-12-21)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.71 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -3.74987	SlogP: 2.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0382225	Sterimol/B1: 2.70201	Sterimol/B2: 3.04142	Sterimol/B3: 4.19579
Sterimol/B4: 5.66007	Sterimol/L: 19.1043

Surface and Volume Properties
Accessible surface: 582.805	Positive charged surface: 413.131	Negative charged surface: 169.673	Volume: 313.125
Hydrophobic surface: 491.242	Hydrophilic surface: 91.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.