MMsINC Database Search


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MMsINC code: MMs01148442

Type: Neutral
Formula: C₂₁H₂₈N₄OS

SMILES:

s1nc(nc1N1CCC(CC1)C(=O)NC1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C21H28N4OS/c26-20(22-18-9-5-2-6-10-18)17-11-13-25(14-12-17)21-23-19(24-27-21)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9646 kcal/mol

Physical Properties
Molecular Weight: 384.548 g/mol	logS: -4.83782	SlogP: 3.79417	Reactive groups: 0

Topological Properties
Globularity: 0.044173	Sterimol/B1: 2.75305	Sterimol/B2: 2.94233	Sterimol/B3: 4.81819
Sterimol/B4: 7.1522	Sterimol/L: 20.7001

Surface and Volume Properties
Accessible surface: 684.622	Positive charged surface: 511.615	Negative charged surface: 173.007	Volume: 377.25
Hydrophobic surface: 605.854	Hydrophilic surface: 78.768

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.