MMsINC Database Search


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MMsINC code: MMs02024565

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H23N3O2S/c1-2-3-13-26-19-8-6-16(7-9-19)20(25)23-12-10-18-15-27-21(24-18)17-5-4-11-22-14-17/h4-9,11,14-15H,2-3,10,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3494 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -4.90503	SlogP: 4.35647	Reactive groups: 0

Topological Properties
Globularity: 0.0232953	Sterimol/B1: 2.52662	Sterimol/B2: 4.30946	Sterimol/B3: 4.42749
Sterimol/B4: 5.14385	Sterimol/L: 24.0032

Surface and Volume Properties
Accessible surface: 712.832	Positive charged surface: 467.073	Negative charged surface: 245.758	Volume: 370.875
Hydrophobic surface: 609.819	Hydrophilic surface: 103.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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.