MMsINC Database Search


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MMsINC code: MMs00382828

Type: Neutral
Formula: C₁₅H₂₀N₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1nc2cccnc2n1CC

InChI:

InChI=1/C15H20N4OS/c1-2-19-14-12(7-6-8-16-14)17-15(19)21-11-13(20)18-9-4-3-5-10-18/h6-8H,2-5,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4906 kcal/mol

Physical Properties
Molecular Weight: 304.418 g/mol	logS: -4.44859	SlogP: 2.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0375657	Sterimol/B1: 2.15043	Sterimol/B2: 2.50669	Sterimol/B3: 4.09536
Sterimol/B4: 8.13754	Sterimol/L: 16.2823

Surface and Volume Properties
Accessible surface: 555.106	Positive charged surface: 409.066	Negative charged surface: 146.04	Volume: 292.875
Hydrophobic surface: 445.072	Hydrophilic surface: 110.034

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.