MMsINC Database Search


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MMsINC code: MMs01154008

Type: Neutral
Formula: C₂₁H₃₀N₄OS

SMILES:

s1nc(nc1N1CC(N(CC1)C(=O)CCCCCC)C)Cc1ccccc1

InChI:

InChI=1/C21H30N4OS/c1-3-4-5-9-12-20(26)25-14-13-24(16-17(25)2)21-22-19(23-27-21)15-18-10-7-6-8-11-18/h6-8,10-11,17H,3-5,9,12-16H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.484 kcal/mol

Physical Properties
Molecular Weight: 386.564 g/mol	logS: -5.69789	SlogP: 4.13637	Reactive groups: 0

Topological Properties
Globularity: 0.041773	Sterimol/B1: 3.24399	Sterimol/B2: 3.90909	Sterimol/B3: 4.43034
Sterimol/B4: 8.64871	Sterimol/L: 19.5904

Surface and Volume Properties
Accessible surface: 717.889	Positive charged surface: 542.526	Negative charged surface: 175.364	Volume: 387.875
Hydrophobic surface: 611.92	Hydrophilic surface: 105.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.