MMsINC Database Search


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MMsINC code: MMs02024575

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)CCCc1ccccc1

InChI:

InChI=1/C20H21N3OS/c24-19(10-4-8-16-6-2-1-3-7-16)22-13-11-18-15-25-20(23-18)17-9-5-12-21-14-17/h1-3,5-7,9,12,14-15H,4,8,10-11,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.871 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -4.26906	SlogP: 3.88664	Reactive groups: 0

Topological Properties
Globularity: 0.0305499	Sterimol/B1: 3.19479	Sterimol/B2: 3.59743	Sterimol/B3: 4.099
Sterimol/B4: 7.25894	Sterimol/L: 20.549

Surface and Volume Properties
Accessible surface: 671.264	Positive charged surface: 429.557	Negative charged surface: 241.707	Volume: 346.375
Hydrophobic surface: 594.251	Hydrophilic surface: 77.013

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.