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MMsINC code: MMs01238003

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)C1=Nc2c(cccc2)C(=O)N1CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6601 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.3344	SlogP: 4.46622	Reactive groups: 0

Topological Properties
Globularity: 0.0296032	Sterimol/B1: 2.93119	Sterimol/B2: 3.6763	Sterimol/B3: 5.75871
Sterimol/B4: 7.23905	Sterimol/L: 18.5335

Surface and Volume Properties
Accessible surface: 665.473	Positive charged surface: 414.907	Negative charged surface: 250.566	Volume: 366.875
Hydrophobic surface: 537.037	Hydrophilic surface: 128.436

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.