MMsINC Database Search


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MMsINC code: MMs00176345

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1C)-c1ccccc1

InChI:

InChI=1/C20H20N4OS/c1-23-19(16-9-3-2-4-10-16)21-22-20(23)26-14-18(25)24-13-7-11-15-8-5-6-12-17(15)24/h2-6,8-10,12H,7,11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8926 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -6.46227	SlogP: 3.91277	Reactive groups: 0

Topological Properties
Globularity: 0.0116145	Sterimol/B1: 2.78661	Sterimol/B2: 2.8599	Sterimol/B3: 3.05226
Sterimol/B4: 6.96533	Sterimol/L: 20.2996

Surface and Volume Properties
Accessible surface: 619.913	Positive charged surface: 380.532	Negative charged surface: 239.381	Volume: 345.625
Hydrophobic surface: 526.167	Hydrophilic surface: 93.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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.