MMsINC Database Search


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MMsINC code: MMs00399909

Type: Neutral
Formula: C₂₁H₂₄N₄OS

SMILES:

S(CC(=O)N1CCCCCC1)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H24N4OS/c1-15-6-8-17-18(12-15)24-21(23-17)16-7-9-19(22-13-16)27-14-20(26)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4053 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -6.06118	SlogP: 4.42802	Reactive groups: 0

Topological Properties
Globularity: 0.0187047	Sterimol/B1: 2.32283	Sterimol/B2: 3.41949	Sterimol/B3: 3.51284
Sterimol/B4: 7.87759	Sterimol/L: 20.8483

Surface and Volume Properties
Accessible surface: 666.539	Positive charged surface: 444.744	Negative charged surface: 221.794	Volume: 368.375
Hydrophobic surface: 563.443	Hydrophilic surface: 103.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.