MMsINC Database Search


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MMsINC code: MMs00383114

Type: Neutral
Formula: C₁₅H₂₀N₄O₂S

SMILES:

S(CC(=O)N1CCCC1)c1nc2cccnc2n1CCOC

InChI:

InChI=1/C15H20N4O2S/c1-21-10-9-19-14-12(5-4-6-16-14)17-15(19)22-11-13(20)18-7-2-3-8-18/h4-6H,2-3,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4627 kcal/mol

Physical Properties
Molecular Weight: 320.417 g/mol	logS: -4.06225	SlogP: 2.0586	Reactive groups: 0

Topological Properties
Globularity: 0.0335972	Sterimol/B1: 2.26619	Sterimol/B2: 2.34784	Sterimol/B3: 3.93828
Sterimol/B4: 10.3518	Sterimol/L: 15.7993

Surface and Volume Properties
Accessible surface: 594.538	Positive charged surface: 463.194	Negative charged surface: 131.344	Volume: 303
Hydrophobic surface: 492.991	Hydrophilic surface: 101.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.