MMsINC Database Search


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MMsINC code: MMs00413861

Type: Neutral
Formula: C₁₈H₂₃N₅OS

SMILES:

S=C(NCCCNc1nc2c(cc1C#N)cc(OC)cc2)NCCC

InChI:

InChI=1/C18H23N5OS/c1-3-7-21-18(25)22-9-4-8-20-17-14(12-19)10-13-11-15(24-2)5-6-16(13)23-17/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,23)(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1945 kcal/mol

Physical Properties
Molecular Weight: 357.482 g/mol	logS: -4.44363	SlogP: 2.79118	Reactive groups: 1

Topological Properties
Globularity: 0.00665208	Sterimol/B1: 2.37512	Sterimol/B2: 2.37584	Sterimol/B3: 3.38759
Sterimol/B4: 7.93107	Sterimol/L: 23.1396

Surface and Volume Properties
Accessible surface: 682.319	Positive charged surface: 462.884	Negative charged surface: 214.15	Volume: 354.5
Hydrophobic surface: 449.232	Hydrophilic surface: 233.087

Pharmacophoric Properties
Hydrogen bond donors: 3	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.