MMsINC Database Search


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MMsINC code: MMs03884741

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c(ccc1C(=O)NCCc1ccccc1)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C22H21N3OS/c1-2-25-18-11-7-6-10-17(18)24-21(25)19-12-13-20(27-19)22(26)23-15-14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0738 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.46243	SlogP: 5.02357	Reactive groups: 0

Topological Properties
Globularity: 0.0311549	Sterimol/B1: 2.08998	Sterimol/B2: 2.33294	Sterimol/B3: 5.16837
Sterimol/B4: 7.41395	Sterimol/L: 21.7646

Surface and Volume Properties
Accessible surface: 668.838	Positive charged surface: 385.346	Negative charged surface: 283.492	Volume: 366.75
Hydrophobic surface: 578.556	Hydrophilic surface: 90.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.