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MMsINC code: MMs03853382

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

s1c2c(CCN(C2)CC)c(C#N)c1NC(=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C24H21N3O2S/c1-2-27-13-12-19-20(14-25)24(30-21(19)15-27)26-23(29)18-10-8-17(9-11-18)22(28)16-6-4-3-5-7-16/h3-11H,2,12-13,15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.475 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -6.27907	SlogP: 4.74745	Reactive groups: 0

Topological Properties
Globularity: 0.0123286	Sterimol/B1: 2.63301	Sterimol/B2: 3.49121	Sterimol/B3: 3.49501
Sterimol/B4: 6.81388	Sterimol/L: 22.3232

Surface and Volume Properties
Accessible surface: 701.934	Positive charged surface: 404.908	Negative charged surface: 297.025	Volume: 394.625
Hydrophobic surface: 541.664	Hydrophilic surface: 160.27

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

MMs03853383
PUBCHEM-ZINC06757875