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MMsINC code: MMs01029643

Type: Neutral
Formula: C₂₁H₂₄N₄O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)NCCCN1CCc2c(C1)cccc2

InChI:

InChI=1/C21H24N4O2S/c26-19(14-25-18-7-3-9-23-21(18)28-15-20(25)27)22-10-4-11-24-12-8-16-5-1-2-6-17(16)13-24/h1-3,5-7,9H,4,8,10-15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.993 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -3.92834	SlogP: 2.35127	Reactive groups: 0

Topological Properties
Globularity: 0.0435008	Sterimol/B1: 2.20671	Sterimol/B2: 3.98837	Sterimol/B3: 4.93174
Sterimol/B4: 5.56871	Sterimol/L: 20.4519

Surface and Volume Properties
Accessible surface: 678.316	Positive charged surface: 455.776	Negative charged surface: 222.539	Volume: 375.625
Hydrophobic surface: 531.167	Hydrophilic surface: 147.149

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

MMs01029644
CHEMDIV-ZINC06802567