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MMsINC code: MMs03613326

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21N3O2S/c1-2-24-11-10-16-17(12-24)27-21(18(16)19(22)25)23-20(26)15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,2,10-12H2,1H3,(H2,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.826 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -5.98533	SlogP: 3.89687	Reactive groups: 0

Topological Properties
Globularity: 0.0178035	Sterimol/B1: 2.63643	Sterimol/B2: 2.89695	Sterimol/B3: 3.7001
Sterimol/B4: 8.6963	Sterimol/L: 17.8792

Surface and Volume Properties
Accessible surface: 638.903	Positive charged surface: 389.152	Negative charged surface: 238.087	Volume: 355.75
Hydrophobic surface: 494.215	Hydrophilic surface: 144.688

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03613327
PUBCHEM-ZINC06205602