MMsINC Database Search


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MMsINC code: MMs01500249

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S(C(C(=O)N1CCc2c1cccc2)C)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C21H22N4OS/c1-3-24-19(17-10-5-4-6-11-17)22-23-21(24)27-15(2)20(26)25-14-13-16-9-7-8-12-18(16)25/h4-12,15H,3,13-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6209 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -6.91492	SlogP: 4.30127	Reactive groups: 0

Topological Properties
Globularity: 0.0322148	Sterimol/B1: 2.51441	Sterimol/B2: 2.59919	Sterimol/B3: 5.06409
Sterimol/B4: 6.87247	Sterimol/L: 20.6048

Surface and Volume Properties
Accessible surface: 641.432	Positive charged surface: 375.776	Negative charged surface: 265.656	Volume: 364.75
Hydrophobic surface: 525.361	Hydrophilic surface: 116.071

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.