MMsINC Database Search


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MMsINC code: MMs01596808

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S(C(C(=O)N1CCc2c1cccc2)C)c1nnc(n1C)-c1ccccc1C

InChI:

InChI=1/C21H22N4OS/c1-14-8-4-6-10-17(14)19-22-23-21(24(19)3)27-15(2)20(26)25-13-12-16-9-5-7-11-18(16)25/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5664 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -7.06163	SlogP: 4.21959	Reactive groups: 0

Topological Properties
Globularity: 0.0382337	Sterimol/B1: 2.32744	Sterimol/B2: 2.92616	Sterimol/B3: 4.68192
Sterimol/B4: 6.58387	Sterimol/L: 20.5716

Surface and Volume Properties
Accessible surface: 637.494	Positive charged surface: 385.985	Negative charged surface: 251.508	Volume: 364
Hydrophobic surface: 543.977	Hydrophilic surface: 93.517

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.